3-Hydroxy-2-methylpropionic Acid - CAS 2068-83-9

Catalog:	BB016153
Product Name:	3-Hydroxy-2-methylpropionic Acid
CAS:	2068-83-9
Synonyms:	3-hydroxy-2-methylpropanoic acid; 3-hydroxy-2-methylpropanoic acid

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Computed Properties

IUPAC Name:	3-hydroxy-2-methylpropanoic acid
Description:	3-Hydroxy-2-methylpropionic Acid (CAS# 2068-83-9) is a metabolite of 3-Hydroxyisobutyrate dehydrogenase.
Molecular Weight:	104.10
Molecular Formula:	C4H8O3
Canonical SMILES:	CC(CO)C(=O)O
InChI:	InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChI Key:	DBXBTMSZEOQQDU-UHFFFAOYSA-N
Boiling Point:	252.9 °C at 760 mmHg
Density:	1.195 g/cm³
LogP:	-0.30060

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PMID	Publication Date	Title	Journal
22571962	20120701	Cloning and sequencing of a gene encoding of aldehyde oxidase in Pseudomonas sp. AIU 362	Journal of bioscience and bioengineering
22433853	20120504	Bacterial acyl-CoA mutase specifically catalyzes coenzyme B12-dependent isomerization of 2-hydroxyisobutyryl-CoA and (S)-3-hydroxybutyryl-CoA	The Journal of biological chemistry
21863277	20120501	3-Hydroxyisobutyrate aciduria and mutations in the ALDH6A1 gene coding for methylmalonate semialdehyde dehydrogenase	Journal of inherited metabolic disease
22483118	20120404	Detection of spatial correlations in protein structures and molecular complexes	Structure (London, England : 1993)
22545411	20120301	Competition of ester, amide, ether, carbonate, alcohol and epoxide ligands in the dirhodium experiment (chiral discrimination by NMR spectroscopy)	Natural product communications

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	69.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.047344113
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	104.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4