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587-03-1,MFCD00004646
Catalog No.:AA003JO0

587-03-1 | 3-Methylbenzyl alcohol

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
98%
in stock  
$12.00   $8.00
- +
25g
98%
in stock  
$33.00   $23.00
- +
100g
98%
in stock  
$102.00   $72.00
- +
500g
97%
in stock  
$488.00 $342.00
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003JO0
Chemical Name:
3-Methylbenzyl alcohol
CAS Number:
587-03-1
Molecular Formula:
C8H10O
Molecular Weight:
122.1644
MDL Number:
MFCD00004646
SMILES:
OCc1cccc(c1)C
NSC Number:
9397
Properties
Properties
 
BP:
215°C at 740 mmHg  
Form:
Liquid  
Refractive Index:
n20/D 1.534(lit.)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
80.6  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
1  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1.6  

Upstream Synthesis Route

[1]TetrahedronLetters,2017,vol.58,#26,p.2533-2536

[1]EuropeanJournalofOrganicChemistry,2018,vol.2018,#32,p.4436-4445

[1]OrganicandBiomolecularChemistry,2008,vol.6,#7,p.1251-1259

Literature

Title: Increasing signal specificity of the TOL network of Pseudomonas putida mt-2 by rewiring the connectivity of the master regulator XylR.

Journal: PLoS genetics 20121001

Title: Engineering whole-cell biosensors with no antibiotic markers for monitoring aromatic compounds in the environment.

Journal: Methods in molecular biology (Clifton, N.J.) 20120101

Title: A mechanistic modeling framework for predicting metabolic interactions in complex mixtures.

Journal: Environmental health perspectives 20111201

Title: The logic layout of the TOL network of Pseudomonas putida pWW0 plasmid stems from a metabolic amplifier motif (MAM) that optimizes biodegradation of m-xylene.

Journal: BMC systems biology 20110101

Title: Benzylic and aryl hydroxylations of m-xylene by o-xylene dioxygenase from Rhodococcus sp. strain DK17.

Journal: Applied microbiology and biotechnology 20100501

Title: Substrate specificity and structural characteristics of the novel Rieske nonheme iron aromatic ring-hydroxylating oxygenases NidAB and NidA3B3 from Mycobacterium vanbaalenii PYR-1.

Journal: mBio 20100101

Title: Density functional theory study on OH-initiated atmospheric oxidation of m-xylene.

Journal: The journal of physical chemistry. A 20080508

Title: Inhibition of rat respiratory-tract cytochrome P-450 isozymes following inhalation of m-Xylene: possible role of metabolites.

Journal: Journal of toxicology and environmental health. Part A 20030627

Title: Primary structure of xylene monooxygenase: similarities to and differences from the alkane hydroxylation system.

Journal: Journal of bacteriology 19910301

Title: Benzylalcohol dehydrogenase, a new alcohol dehydrogenase from Pseudomonas sp.

Journal: Biochimica et biophysica acta 19670516

Quotation Request
Company Name:
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Additional Info:
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SDS
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Tags:587-03-1 Molecular Formula|587-03-1 MDL|587-03-1 SMILES|587-03-1 3-Methylbenzyl alcohol
Catalog No.: AA003JO0
587-03-1,MFCD00004646
587-03-1 | 3-Methylbenzyl alcohol
Pack Size： 5g
Purity： 98%
in stock
$12.00 $8.00
Pack Size： 25g
Purity： 98%
in stock
$33.00 $23.00
Pack Size： 100g
Purity： 98%
in stock
$102.00 $72.00
Pack Size： 500g
Purity： 97%
in stock
$488.00 $342.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA003JO0
Chemical Name: 3-Methylbenzyl alcohol
CAS Number: 587-03-1
Molecular Formula: C8H10O
Molecular Weight: 122.1644
MDL Number: MFCD00004646
SMILES: OCc1cccc(c1)C
NSC Number: 9397
Properties
BP: 215°C at 740 mmHg  
Form: Liquid  
Refractive Index: n20/D 1.534(lit.)  
Storage: Keep in dry area;Room Temperature;  
Complexity: 80.6  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 9  
Hydrogen Bond Acceptor Count: 1  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 1  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1.6  
Upstream Synthesis Route
587-03-1    1711-06-4 

[1]TetrahedronLetters,2017,vol.58,#26,p.2533-2536

587-03-1    134-62-3 

[1]EuropeanJournalofOrganicChemistry,2018,vol.2018,#32,p.4436-4445

99-36-5    587-03-1    22717-57-3    4670-56-8 

[1]OrganicandBiomolecularChemistry,2008,vol.6,#7,p.1251-1259

Literature fold

Title: Increasing signal specificity of the TOL network of Pseudomonas putida mt-2 by rewiring the connectivity of the master regulator XylR.

Journal: PLoS genetics20121001

Title: Engineering whole-cell biosensors with no antibiotic markers for monitoring aromatic compounds in the environment.

Journal: Methods in molecular biology (Clifton, N.J.)20120101

Title: A mechanistic modeling framework for predicting metabolic interactions in complex mixtures.

Journal: Environmental health perspectives20111201

Title: The logic layout of the TOL network of Pseudomonas putida pWW0 plasmid stems from a metabolic amplifier motif (MAM) that optimizes biodegradation of m-xylene.

Journal: BMC systems biology20110101

Title: Benzylic and aryl hydroxylations of m-xylene by o-xylene dioxygenase from Rhodococcus sp. strain DK17.

Journal: Applied microbiology and biotechnology20100501

Title: Substrate specificity and structural characteristics of the novel Rieske nonheme iron aromatic ring-hydroxylating oxygenases NidAB and NidA3B3 from Mycobacterium vanbaalenii PYR-1.

Journal: mBio20100101

Title: Density functional theory study on OH-initiated atmospheric oxidation of m-xylene.

Journal: The journal of physical chemistry. A20080508

Title: Inhibition of rat respiratory-tract cytochrome P-450 isozymes following inhalation of m-Xylene: possible role of metabolites.

Journal: Journal of toxicology and environmental health. Part A20030627

Title: Primary structure of xylene monooxygenase: similarities to and differences from the alkane hydroxylation system.

Journal: Journal of bacteriology19910301

Title: Benzylalcohol dehydrogenase, a new alcohol dehydrogenase from Pseudomonas sp.

Journal: Biochimica et biophysica acta19670516

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1236262-13-7
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