Home Other Building Blocks 2,2-Dimethylbutanoic acid

2,2-Dimethylbutanoic acid

CAS No.:
595-37-9
Catalog Number:
AG003FBN
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
96%
1 week
United States
$50
- +
5g
96%
1 week
United States
$52
- +
50g
96%
1 week
United States
$163
- +
Product Description
Catalog Number:
AG003FBN
Chemical Name:
2,2-Dimethylbutanoic acid
CAS Number:
595-37-9
Molecular Formula:
C6H12O2
Molecular Weight:
116.1583
MDL Number:
MFCD00004200
IUPAC Name:
2,2-dimethylbutanoic acid
InChI:
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChI Key:
VUAXHMVRKOTJKP-UHFFFAOYSA-N
SMILES:
CCC(C(=O)O)(C)C
EC Number:
209-865-0
UNII:
AY606CN05O
NSC Number:
16045
Properties
Complexity:
94.7  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.084g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
116.16g/mol
Monoisotopic Mass:
116.084g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
A phase 1/2 trial of HQK-1001, an oral fetal globin inducer, in sickle cell disease. American journal of hematology 20121101
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 of clinical pharmacology 20110801
Short-term toxicity study of ST-20 (NSC-741804) by oral gavage in Sprague-Dawley rats. Toxicologic pathology 20110601
In-situ XAFS studies of Mn12 molecular-cluster batteries: super-reduced Mn12 clusters in solid-state electrochemistry. Chemistry, an Asian journal 20110404
Synthesis, characterization and quantification of simvastatin metabolites and impurities. Scientia pharmaceutica 20110101
Fetal globin gene inducers: novel agents and new potential. Annals of the New York Academy of Sciences 20100801
Biotechnological production and applications of statins. Applied microbiology and biotechnology 20100101
Beta-thalassemia. Orphanet journal of rare diseases 20100101
Liquid chromatography-mass spectrometric assay for quantitation of the short-chain fatty acid, 2,2-dimethylbutyrate (NSC 741804), in rat plasma. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20080201
Probiotic modulation of symbiotic gut microbial-host metabolic interactions in a humanized microbiome mouse model. Molecular systems biology 20080101
Top-down systems biology integration of conditional prebiotic modulated transgenomic interactions in a humanized microbiome mouse model. Molecular systems biology 20080101
A top-down systems biology view of microbiome-mammalian metabolic interactions in a mouse model. Molecular systems biology 20070101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Novel short chain fatty acids restore chloride secretion in cystic fibrosis. Biochemical and biophysical research communications 20060331
New polynuclear manganese clusters from the use of the hydrophobic carboxylate ligand 2,2-dimethylbutyrate. Inorganic chemistry 20050627
Simvastatin. Acta crystallographica. Section C, Crystal structure communications 20030801
[Chemical components of essential oils from the herb of Ligularia virgaurea]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20030701
Differential effects of short-chain fatty acids on head and neck squamous carcinoma cells. The Laryngoscope 20020401
Properties