78-59-1,MFCD00001584
Catalog No.:AA003R1I

78-59-1 | Isophorone

Pack Size
Purity
Availability
Price(USD)
Quantity
  
25g
99%
in stock  
$10.00   $7.00
- +
100g
99%
in stock  
$12.00   $8.00
- +
500g
99%
in stock  
$14.00   $10.00
- +
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003R1I
Chemical Name:
Isophorone
CAS Number:
78-59-1
Molecular Formula:
C9H14O
Molecular Weight:
138.2069
MDL Number:
MFCD00001584
SMILES:
CC1=CC(=O)CC(C1)(C)C
FEMA Number:
3553
UN Number:
1993
Properties
Properties
 
BP:
215.2°C at 760 mmHg  
Form:
Liquid  
MP:
−8 °C(lit.)  
Refractive Index:
n20/D 1.476(lit.)  
Solubility:
14.5g/l  
Storage:
Room Temperature;Light sensitive;Keep in dry area;  

Computed Properties
 
Complexity:
187  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
0  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1.6  

Literature

Title: Alternative in vitro assays to assess the potency of sensory irritants-Is one TRP channel enough?

Journal: Neurotoxicology 20170501

Title: Screening of endocrine activity of compounds migrating from plastic baby bottles using a multi-receptor panel of in vitro bioassays.

Journal: Toxicology in vitro : an international journal published in association with BIBRA 20161201

Title: Applicability and robustness of the hen's egg test for analysis of micronucleus induction (HET-MN): results from an inter-laboratory trial.

Journal: Mutation research 20120830

Title: Identification of aroma-active compounds in Jiashi muskmelon juice by GC-O-MS and OAV calculation.

Journal: Journal of agricultural and food chemistry 20120502

Title: Volatile organic compounds in headspace over electrical components at 75 to 200°C - part 1. identification of constituents and emission rates.

Journal: Journal of occupational and environmental hygiene 20120101

Title: Ethnobotany, phytochemistry and pharmacology of Biophytum sensitivum DC.

Journal: Pharmacognosy reviews 20120101

Title: Progesterone 5β-reductase of Erysimum crepidifolium: cDNA cloning, expression in Escherichia coli, and reduction of enones with the recombinant protein.

Journal: Phytochemistry 20111001

Title: 2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethen-yl]cyclo-hex-2-enyl-idene}propane-dinitrile.

Journal: Acta crystallographica. Section E, Structure reports online 20110201

Title: The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110101

Title: Elimination kinetics of diisocyanates after specific inhalative challenges in humans: mass spectrometry analysis, as a basis for biomonitoring strategies.

Journal: Journal of occupational medicine and toxicology (London, England) 20110101

Title: Toxicity ranking and toxic mode of action evaluation of commonly used agricultural adjuvants on the basis of bacterial gene expression profiles.

Journal: PloS one 20110101

Title: Influences of hydraulic loading rate on SVOC removal and microbial community structure in drinking water treatment biofilters.

Journal: Journal of hazardous materials 20100615

Title: Heterogeneously catalyzed asymmetric hydrogenation of C=C bonds directed by surface-tethered chiral modifiers.

Journal: Journal of the American Chemical Society 20091014

Title: [Determination of isophorone in air of work places with thermal desorption-gas chromatography].

Journal: Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases 20090501

Title: [Determination of nitroaromatics and cyclo ketones in sea water' by gas chromatography coupled with activated carbon fiber solid-phase micro-extraction].

Journal: Se pu = Chinese journal of chromatography 20090501

Title: Conveniently synthesized isophorone dyes for high efficiency dye-sensitized solar cells: tuning photovoltaic performance by structural modification of donor group in donor-pi-acceptor system.

Journal: Chemical communications (Cambridge, England) 20090407

Title: New attractants for males of the solanaceous fruit fly Bactrocera latifrons.

Journal: Journal of chemical ecology 20081201

Title: Quality and functionality of saffron: quality control, species assortment and affinity of extract and isolated saffron compounds to NMDA and sigma1 (sigma-1) receptors.

Journal: Planta medica 20080601

Title: Model of drug-loaded fluorocarbon-based micelles studied by electron-spin induced (19)f relaxation NMR and molecular dynamics simulation.

Journal: Langmuir : the ACS journal of surfaces and colloids 20080205

Title: Comparison of the volatile composition in thyme honeys from several origins in Greece.

Journal: Journal of agricultural and food chemistry 20071003

Title: Synthesis, characterization, shrinkage and curing kinetics of a new low-shrinkage urethane dimethacrylate monomer for dental applications.

Journal: Dental materials : official publication of the Academy of Dental Materials 20070801

Title: Determination of isophorone in food samples by solid-phase microextraction coupled with gas chromatography-mass spectrometry.

Journal: Journal of chromatography. A 20070629

Title: Mechanistic insights into the proline-directed enantioselective heterogeneous hydrogenation of isophorone.

Journal: Langmuir : the ACS journal of surfaces and colloids 20070522

Title: Solid-state linear-dichroic IR-spectroscopy of isophorone derivatives with potential non-linear optical application.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20061201

Title: Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.

Journal: Journal of molecular graphics & modelling 20061101

Title: [Study of pyrolysates of beta-carotene in tobacco].

Journal: Se pu = Chinese journal of chromatography 20061101

Title: Generation of saffron volatiles by thermal carotenoid degradation.

Journal: Journal of agricultural and food chemistry 20060906

Title: Generation of aroma compounds from Ditaxis heterantha by Saccharomyces cerevisiae.

Journal: Applied microbiology and biotechnology 20060801

Title: Syntheses and odor of 'bulky group'-modified sandalwood odorants: isophorono-beta-santalol analogues.

Journal: European journal of medicinal chemistry 20060801

Title: NMAM methods update: a laboratory response to concerns about technologically outdated and problematic methods.

Journal: Journal of occupational and environmental hygiene 20060701

Title: [Determination of isophorone in air in working places].

Journal: Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases 20060701

Title: Heterogeneously catalyzed asymmetric C=C hydrogenation: origin of enantioselectivity in the proline-directed Pd/isophorone system.

Journal: Journal of the American Chemical Society 20060607

Title: Use of SPME-GC-MS in the study of time evolution of the constituents of saffron aroma: modifications of the composition during storage.

Journal: Journal of chromatographic science 20060101

Title: Non-targeted multi-component analytical surveillance of plastic food contact materials: Identification of substances not included in EU positive lists and their risk assessment.

Journal: Food additives and contaminants 20051001

Title: Mechanism of the formation of a dehydrated ion by an unusual loss of oxygen at the 4'-carbonyl group of abscisic acid methyl ester in electron ionization mass spectrometry.

Journal: Journal of mass spectrometry : JMS 20050801

Title: Antifungal activity and biotransformation of diisophorone by Botrytis cinerea.

Journal: Journal of agricultural and food chemistry 20050727

Title: Biotransformation of racemic diisophorone by Cephalosporium aphidicola and Neurospora crassa.

Journal: Biotechnology letters 20050701

Title: Identification of natural dyes used in works of art by pyrolysis-gas chromatography/mass spectrometry combined with in situ trimethylsilylation.

Journal: Analytical and bioanalytical chemistry 20050501

Title: [Determination of isophorone in foods].

Journal: Shokuhin eiseigaku zasshi. Journal of the Food Hygienic Society of Japan 20050201

Title: Sonochemical asymmetric hydrogenation of isophorone on proline modified Pd/Al2O3 catalysts.

Journal: Chemical communications (Cambridge, England) 20040421

Title: Old Yellow Enzyme from Candida macedoniensis catalyzes the stereospecific reduction of the C=C bond of ketoisophorone.

Journal: Bioscience, biotechnology, and biochemistry 20021201

Title: Thresholds of carcinogenicity of flavors.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20020801

Title: Semiochemical strategies for sea louse control: host location cues.

Journal: Pest management science 20020601

Title: Persistent organic pollutants (POPs) in surface sediments of Donghu Lake, Wuhan, Hubei, China.

Journal: Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering 20020101

Title: NCI-Black-Reiter (NBR) male rats fail to develop renal disease following exposure to agents that induce alpha-2u-globulin (alpha 2u) nephropathy.

Journal: Fundamental and applied toxicology : official journal of the Society of Toxicology 19910501

Title: Dezvarei S, et al. Stereoselective hydroxylation of isophorone by variants of the cytochromes P450 CYP102A1 and CYP101A1. Enzyme Microb Technol. 2018 Apr;111:29-37.

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SDS
Tags:78-59-1 Molecular Formula|78-59-1 MDL|78-59-1 SMILES|78-59-1 Isophorone
Catalog No.: AA003R1I
78-59-1,MFCD00001584
78-59-1 | Isophorone
Pack Size: 25g
Purity: 99%
in stock
$10.00 $7.00
Pack Size: 100g
Purity: 99%
in stock
$12.00 $8.00
Pack Size: 500g
Purity: 99%
in stock
$14.00 $10.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA003R1I
Chemical Name: Isophorone
CAS Number: 78-59-1
Molecular Formula: C9H14O
Molecular Weight: 138.2069
MDL Number: MFCD00001584
SMILES: CC1=CC(=O)CC(C1)(C)C
FEMA Number: 3553
UN Number: 1993
Properties
BP: 215.2°C at 760 mmHg  
Form: Liquid  
MP: −8 °C(lit.)  
Refractive Index: n20/D 1.476(lit.)  
Solubility: 14.5g/l  
Storage: Room Temperature;Light sensitive;Keep in dry area;  
Complexity: 187  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 10  
Hydrogen Bond Acceptor Count: 1  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 0  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1.6  
Literature fold

Title: Alternative in vitro assays to assess the potency of sensory irritants-Is one TRP channel enough?

Journal: Neurotoxicology20170501

Title: Screening of endocrine activity of compounds migrating from plastic baby bottles using a multi-receptor panel of in vitro bioassays.

Journal: Toxicology in vitro : an international journal published in association with BIBRA20161201

Title: Applicability and robustness of the hen's egg test for analysis of micronucleus induction (HET-MN): results from an inter-laboratory trial.

Journal: Mutation research20120830

Title: Identification of aroma-active compounds in Jiashi muskmelon juice by GC-O-MS and OAV calculation.

Journal: Journal of agricultural and food chemistry20120502

Title: Volatile organic compounds in headspace over electrical components at 75 to 200°C - part 1. identification of constituents and emission rates.

Journal: Journal of occupational and environmental hygiene20120101

Title: Ethnobotany, phytochemistry and pharmacology of Biophytum sensitivum DC.

Journal: Pharmacognosy reviews20120101

Title: Progesterone 5β-reductase of Erysimum crepidifolium: cDNA cloning, expression in Escherichia coli, and reduction of enones with the recombinant protein.

Journal: Phytochemistry20111001

Title: 2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethen-yl]cyclo-hex-2-enyl-idene}propane-dinitrile.

Journal: Acta crystallographica. Section E, Structure reports online20110201

Title: The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy20110101

Title: Elimination kinetics of diisocyanates after specific inhalative challenges in humans: mass spectrometry analysis, as a basis for biomonitoring strategies.

Journal: Journal of occupational medicine and toxicology (London, England)20110101

Title: Toxicity ranking and toxic mode of action evaluation of commonly used agricultural adjuvants on the basis of bacterial gene expression profiles.

Journal: PloS one20110101

Title: Influences of hydraulic loading rate on SVOC removal and microbial community structure in drinking water treatment biofilters.

Journal: Journal of hazardous materials20100615

Title: Heterogeneously catalyzed asymmetric hydrogenation of C=C bonds directed by surface-tethered chiral modifiers.

Journal: Journal of the American Chemical Society20091014

Title: [Determination of isophorone in air of work places with thermal desorption-gas chromatography].

Journal: Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases20090501

Title: [Determination of nitroaromatics and cyclo ketones in sea water' by gas chromatography coupled with activated carbon fiber solid-phase micro-extraction].

Journal: Se pu = Chinese journal of chromatography20090501

Title: Conveniently synthesized isophorone dyes for high efficiency dye-sensitized solar cells: tuning photovoltaic performance by structural modification of donor group in donor-pi-acceptor system.

Journal: Chemical communications (Cambridge, England)20090407

Title: New attractants for males of the solanaceous fruit fly Bactrocera latifrons.

Journal: Journal of chemical ecology20081201

Title: Quality and functionality of saffron: quality control, species assortment and affinity of extract and isolated saffron compounds to NMDA and sigma1 (sigma-1) receptors.

Journal: Planta medica20080601

Title: Model of drug-loaded fluorocarbon-based micelles studied by electron-spin induced (19)f relaxation NMR and molecular dynamics simulation.

Journal: Langmuir : the ACS journal of surfaces and colloids20080205

Title: Comparison of the volatile composition in thyme honeys from several origins in Greece.

Journal: Journal of agricultural and food chemistry20071003

Title: Synthesis, characterization, shrinkage and curing kinetics of a new low-shrinkage urethane dimethacrylate monomer for dental applications.

Journal: Dental materials : official publication of the Academy of Dental Materials20070801

Title: Determination of isophorone in food samples by solid-phase microextraction coupled with gas chromatography-mass spectrometry.

Journal: Journal of chromatography. A20070629

Title: Mechanistic insights into the proline-directed enantioselective heterogeneous hydrogenation of isophorone.

Journal: Langmuir : the ACS journal of surfaces and colloids20070522

Title: Solid-state linear-dichroic IR-spectroscopy of isophorone derivatives with potential non-linear optical application.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy20061201

Title: Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.

Journal: Journal of molecular graphics & modelling20061101

Title: [Study of pyrolysates of beta-carotene in tobacco].

Journal: Se pu = Chinese journal of chromatography20061101

Title: Generation of saffron volatiles by thermal carotenoid degradation.

Journal: Journal of agricultural and food chemistry20060906

Title: Generation of aroma compounds from Ditaxis heterantha by Saccharomyces cerevisiae.

Journal: Applied microbiology and biotechnology20060801

Title: Syntheses and odor of 'bulky group'-modified sandalwood odorants: isophorono-beta-santalol analogues.

Journal: European journal of medicinal chemistry20060801

Title: NMAM methods update: a laboratory response to concerns about technologically outdated and problematic methods.

Journal: Journal of occupational and environmental hygiene20060701

Title: [Determination of isophorone in air in working places].

Journal: Zhonghua lao dong wei sheng zhi ye bing za zhi = Zhonghua laodong weisheng zhiyebing zazhi = Chinese journal of industrial hygiene and occupational diseases20060701

Title: Heterogeneously catalyzed asymmetric C=C hydrogenation: origin of enantioselectivity in the proline-directed Pd/isophorone system.

Journal: Journal of the American Chemical Society20060607

Title: Use of SPME-GC-MS in the study of time evolution of the constituents of saffron aroma: modifications of the composition during storage.

Journal: Journal of chromatographic science20060101

Title: Non-targeted multi-component analytical surveillance of plastic food contact materials: Identification of substances not included in EU positive lists and their risk assessment.

Journal: Food additives and contaminants20051001

Title: Mechanism of the formation of a dehydrated ion by an unusual loss of oxygen at the 4'-carbonyl group of abscisic acid methyl ester in electron ionization mass spectrometry.

Journal: Journal of mass spectrometry : JMS20050801

Title: Antifungal activity and biotransformation of diisophorone by Botrytis cinerea.

Journal: Journal of agricultural and food chemistry20050727

Title: Biotransformation of racemic diisophorone by Cephalosporium aphidicola and Neurospora crassa.

Journal: Biotechnology letters20050701

Title: Identification of natural dyes used in works of art by pyrolysis-gas chromatography/mass spectrometry combined with in situ trimethylsilylation.

Journal: Analytical and bioanalytical chemistry20050501

Title: [Determination of isophorone in foods].

Journal: Shokuhin eiseigaku zasshi. Journal of the Food Hygienic Society of Japan20050201

Title: Sonochemical asymmetric hydrogenation of isophorone on proline modified Pd/Al2O3 catalysts.

Journal: Chemical communications (Cambridge, England)20040421

Title: Old Yellow Enzyme from Candida macedoniensis catalyzes the stereospecific reduction of the C=C bond of ketoisophorone.

Journal: Bioscience, biotechnology, and biochemistry20021201

Title: Thresholds of carcinogenicity of flavors.

Journal: Toxicological sciences : an official journal of the Society of Toxicology20020801

Title: Semiochemical strategies for sea louse control: host location cues.

Journal: Pest management science20020601

Title: Persistent organic pollutants (POPs) in surface sediments of Donghu Lake, Wuhan, Hubei, China.

Journal: Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering20020101

Title: NCI-Black-Reiter (NBR) male rats fail to develop renal disease following exposure to agents that induce alpha-2u-globulin (alpha 2u) nephropathy.

Journal: Fundamental and applied toxicology : official journal of the Society of Toxicology19910501

Title: Dezvarei S, et al. Stereoselective hydroxylation of isophorone by variants of the cytochromes P450 CYP102A1 and CYP101A1. Enzyme Microb Technol. 2018 Apr;111:29-37.

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