AG0033R2

759-05-7 | 3-Methyl-2-oxobutanoic acid

AG0033R2

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CAS Number	759-05-7
Catalog Number	AG0033R2(AGN-PC-00UQEB)
Chemical Name	3-Methyl-2-oxobutanoic acid
EC Number	212-065-4
FEMA Number	3869
IUPAC Name	3-methyl-2-oxobutanoic acid
InChI	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChI Key	QHKABHOOEWYVLI-UHFFFAOYSA-N
MDL Number	MFCD00040427
Molecular Formula	C5H8O3
Molecular Weight	116.1152
SMILES	CC(C(C(=O)O)=O)C
UNII	34P71D50E0
Synonyms	2-ketoisovalerate, 2-oxoisovalerate, 3-methyl-2-oxobutanoate, 3-methyl-2-oxobutyrate, alpha-keto-isovaleric acid, alpha-ketoisopentanoic acid, alpha-ketoisovalerate, alpha-ketoisovalerate, calcium salt, alpha-ketoisovalerate, sodium salt, alpha-ketoisovaleric acid, alpha-ketovaline, alpha-oxoisovalerate, calcium ketovaline, 3-Methyl-2-oxobutanoic acid, 759-05-7, 3-methyl-2-oxo-butanoic acid, alpha-Ketoisovalerate, alpha-Ketoisovaleric acid, 2-Ketoisovaleric acid, alpha-ketovaline, 2-oxoisovalerate, 3-Methyl-2-oxobutyric acid, Butanoic acid, 3-methyl-2-oxo-, 2-Oxoisovaleric acid, 2-ketovaline, 3-methyl-2-oxobutanoate, 2-keto-3-methylbutyric acid, 2-oxo-3-methylbutanoate, 2-oxoisopentanoate, alpha-oxoisovalerate, Dimethylpyruvic acid, a-ketoisovaleric acid, KETOVALINE, Isopropylglyoxylic acid, alpha-keto-isovaleric acid, 2-Oxo-3-methylbutanoic acid, UNII-34P71D50E0, alpha-Oxoisovaleric acid, 2-Oxo-3-methylbutyric acid, 3-methyl-2-oxo-Butyric acid, CHEMBL146554, CHEBI:16530, 34P71D50E0, 2-Ketoisovalerate, KIV, 3-Methyl-2-oxobuttersaeure, Dimethylpyruvate, a-Oxoisovalerate, a-Ketoisovalerate, Isopropylglyoxylate, (RS)-3-Methyl-2-oxobuttersaeure, a-keto-Isovalerate, EINECS 212-065-4, a-Oxoisovaleric acid, Valine, 2-oxo-, dimethyl pyruvic acid, 2-Ketoisvaleric acid, a-keto-Isovaleric acid, a-Oxo-b-methylbutyrate, a-keto-b-Methylbutyrate, 2-Oxo-3-methylbutyrate, AC1Q5BWX, 2-keto-3-Methylbutyrate, 3-Methyl-2-oxobutinoate, 2-Oxo-3-methyl-butyrate, 3-methyl-2-oxo-Butyrate, 3-methyl-2-oxo-Butanoate, a-Oxo-b-methylbutyric acid, ACMC-209p0q, bmse000101, a-keto-b-Methylbutyric acid, SCHEMBL42329, 3-Methyl-2-oxobutinoic acid, alpha-Oxo-beta-methylbutyrate, 3-Methyl-2-oxo-butanoicAcid, alpha-keto-beta-Methylbutyrate, AC1L18D4, alpha-oxo-beta-methylbutyricacid, DTXSID6061078, CTK8B2283, KS-00000CGS, alpha-Oxo-beta-methylbutyric acid, alpha-keto-beta-Methylbutyric acid, ZINC1532553, ANW-36696, BDBM50390989, KM5680, LMFA01020274, MFCD00040427, AKOS006272906, CS-W006057, DB04074, DS-0555, HY-W006057, TRA0025874, AJ-26782, AK-82417, AN-22123, SC-27422, SY005235, DB-075036, TC-125441, 4CH-009440, ALPHA-KETOISOVALERIC ACID; KETOVALINE, FT-0616073, ST24028581, C00141, MFCD00040427 (95+%), W-104383, 9131EA12-7229-4467-B548-60787FD0B557, |A-Ketovaline, a-Keto-Valine, calcium ketovaline, alpha-keto-valine, |A-oxoisovalerate, 3-Methyl-2-oxobutyrate, alpha-keto-isovalerate, alpha-ketoisopentanoic acid, D03NOU, CID49, alpha-ketoisovalerate, sodium salt, FA(5:0(Ke)), alpha-ketoisovalerate, calcium salt, C5-H8-O3, AR-1H6696, CS-O-14609, C001505, 79984-57-9,

Complexity	115
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	116.047g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	116.116g/mol
Monoisotopic Mass	116.047g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code	UN 2811

Certificate of Analysis

Lot Number