595-37-9,MFCD00004200
Catalog No.:AA003F8V

595-37-9 | 2,2-Dimethylbutanoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
10g
95%
in stock  
$9.00   $7.00
- +
25g
98%
in stock  
$17.00   $12.00
- +
100g
98%
in stock  
$22.00   $16.00
- +
500g
98%
in stock  
$89.00   $62.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003F8V
Chemical Name:
2,2-Dimethylbutanoic acid
CAS Number:
595-37-9
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
MDL Number:
MFCD00004200
SMILES:
CCC(C(=O)O)(C)C
NSC Number:
16045
Properties
Properties
 
BP:
187.3°C at 760 mmHg  
Form:
Liquid  
MP:
-14°C  
Refractive Index:
n20/D 1.4154(lit.)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
94.7  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1.5  

Downstream Synthesis Route

[1]JournaloftheAmericanChemicalSociety,1954,vol.76,p.5403

[1]JustusLiebigsAnnalenderChemie,1903,vol.327,p.207

592-76-7    201230-82-2    595-37-9   
2-methyl-2-ethylpentanoicacid 
  1185-39-3    813-72-9    75-98-9 

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

Literature

Title: A phase 1/2 trial of HQK-1001, an oral fetal globin inducer, in sickle cell disease.

Journal: American journal of hematology 20121101

Title: Evaluation of safety and pharmacokinetics of sodium 2,2 dimethylbutyrate, a novel short chain fatty acid derivative, in a phase 1, double-blind, placebo-controlled, single-dose, and repeat-dose studies in healthy volunteers.

Journal: Journal of clinical pharmacology 20110801

Title: Short-term toxicity study of ST-20 (NSC-741804) by oral gavage in Sprague-Dawley rats.

Journal: Toxicologic pathology 20110601

Title: In-situ XAFS studies of Mn12 molecular-cluster batteries: super-reduced Mn12 clusters in solid-state electrochemistry.

Journal: Chemistry, an Asian journal 20110404

Title: Synthesis, characterization and quantification of simvastatin metabolites and impurities.

Journal: Scientia pharmaceutica 20110101

Title: Fetal globin gene inducers: novel agents and new potential.

Journal: Annals of the New York Academy of Sciences 20100801

Title: Biotechnological production and applications of statins.

Journal: Applied microbiology and biotechnology 20100101

Title: Beta-thalassemia.

Journal: Orphanet journal of rare diseases 20100101

Title: Liquid chromatography-mass spectrometric assay for quantitation of the short-chain fatty acid, 2,2-dimethylbutyrate (NSC 741804), in rat plasma.

Journal: Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20080201

Title: Probiotic modulation of symbiotic gut microbial-host metabolic interactions in a humanized microbiome mouse model.

Journal: Molecular systems biology 20080101

Title: Top-down systems biology integration of conditional prebiotic modulated transgenomic interactions in a humanized microbiome mouse model.

Journal: Molecular systems biology 20080101

Title: A top-down systems biology view of microbiome-mammalian metabolic interactions in a mouse model.

Journal: Molecular systems biology 20070101

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

Title: Novel short chain fatty acids restore chloride secretion in cystic fibrosis.

Journal: Biochemical and biophysical research communications 20060331

Title: New polynuclear manganese clusters from the use of the hydrophobic carboxylate ligand 2,2-dimethylbutyrate.

Journal: Inorganic chemistry 20050627

Title: Simvastatin.

Journal: Acta crystallographica. Section C, Crystal structure communications 20030801

Title: [Chemical components of essential oils from the herb of Ligularia virgaurea].

Journal: Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20030701

Title: Differential effects of short-chain fatty acids on head and neck squamous carcinoma cells.

Journal: The Laryngoscope 20020401

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SDS
Historical Records
Tags:595-37-9 Molecular Formula|595-37-9 MDL|595-37-9 SMILES|595-37-9 2,2-Dimethylbutanoic acid
Catalog No.: AA003F8V
595-37-9,MFCD00004200
595-37-9 | 2,2-Dimethylbutanoic acid
Pack Size: 10g
Purity: 95%
in stock
$9.00 $7.00
Pack Size: 25g
Purity: 98%
in stock
$17.00 $12.00
Pack Size: 100g
Purity: 98%
in stock
$22.00 $16.00
Pack Size: 500g
Purity: 98%
in stock
$89.00 $62.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA003F8V
Chemical Name: 2,2-Dimethylbutanoic acid
CAS Number: 595-37-9
Molecular Formula: C6H12O2
Molecular Weight: 116.1583
MDL Number: MFCD00004200
SMILES: CCC(C(=O)O)(C)C
NSC Number: 16045
Properties
BP: 187.3°C at 760 mmHg  
Form: Liquid  
MP: -14°C  
Refractive Index: n20/D 1.4154(lit.)  
Storage: Keep in dry area;Room Temperature;  
Complexity: 94.7  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 8  
Hydrogen Bond Acceptor Count: 2  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1.5  
Downstream Synthesis Route
10276-09-2    595-37-9 

[1]JournaloftheAmericanChemicalSociety,1954,vol.76,p.5403

80-46-6    595-37-9    34906-87-1 

[1]JustusLiebigsAnnalenderChemie,1903,vol.327,p.207

592-76-7    201230-82-2    595-37-9   
2-methyl-2-ethylpentanoicacid 
  1185-39-3    813-72-9    75-98-9 

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

592-41-6    201230-82-2    19889-37-3    595-37-9    20225-24-5    1185-39-3    75-98-9 

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

626-93-7    201230-82-2    19889-37-3    595-37-9    20225-24-5    4536-23-6    1185-39-3    75-98-9 

[1]Pirozhkov,S.D.;Stepanyan,A.S.;Myshenkova,T.N.;Ordyan,M.B.;Lapidus,A.L.[BulletinoftheAcademyofSciencesoftheUSSRDivisionofChemicalScience,1982,vol.31,p.1852-1858][IzvestiyaAkademiiNaukSSSR,SeriyaKhimicheskaya,1982,#9,p.2100-2106]

Literature fold

Title: A phase 1/2 trial of HQK-1001, an oral fetal globin inducer, in sickle cell disease.

Journal: American journal of hematology20121101

Title: Evaluation of safety and pharmacokinetics of sodium 2,2 dimethylbutyrate, a novel short chain fatty acid derivative, in a phase 1, double-blind, placebo-controlled, single-dose, and repeat-dose studies in healthy volunteers.

Journal: Journal of clinical pharmacology20110801

Title: Short-term toxicity study of ST-20 (NSC-741804) by oral gavage in Sprague-Dawley rats.

Journal: Toxicologic pathology20110601

Title: In-situ XAFS studies of Mn12 molecular-cluster batteries: super-reduced Mn12 clusters in solid-state electrochemistry.

Journal: Chemistry, an Asian journal20110404

Title: Synthesis, characterization and quantification of simvastatin metabolites and impurities.

Journal: Scientia pharmaceutica20110101

Title: Fetal globin gene inducers: novel agents and new potential.

Journal: Annals of the New York Academy of Sciences20100801

Title: Biotechnological production and applications of statins.

Journal: Applied microbiology and biotechnology20100101

Title: Beta-thalassemia.

Journal: Orphanet journal of rare diseases20100101

Title: Liquid chromatography-mass spectrometric assay for quantitation of the short-chain fatty acid, 2,2-dimethylbutyrate (NSC 741804), in rat plasma.

Journal: Journal of chromatography. B, Analytical technologies in the biomedical and life sciences20080201

Title: Probiotic modulation of symbiotic gut microbial-host metabolic interactions in a humanized microbiome mouse model.

Journal: Molecular systems biology20080101

Title: Top-down systems biology integration of conditional prebiotic modulated transgenomic interactions in a humanized microbiome mouse model.

Journal: Molecular systems biology20080101

Title: A top-down systems biology view of microbiome-mammalian metabolic interactions in a mouse model.

Journal: Molecular systems biology20070101

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology20060501

Title: Novel short chain fatty acids restore chloride secretion in cystic fibrosis.

Journal: Biochemical and biophysical research communications20060331

Title: New polynuclear manganese clusters from the use of the hydrophobic carboxylate ligand 2,2-dimethylbutyrate.

Journal: Inorganic chemistry20050627

Title: Simvastatin.

Journal: Acta crystallographica. Section C, Crystal structure communications20030801

Title: [Chemical components of essential oils from the herb of Ligularia virgaurea].

Journal: Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica20030701

Title: Differential effects of short-chain fatty acids on head and neck squamous carcinoma cells.

Journal: The Laryngoscope20020401

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