AG003MY4

3128-06-1 | 4-Acetylbutyric acid

AG003MY4

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CAS Number	3128-06-1
Catalog Number	AG003MY4(AGN-PC-0CF7JM)
Chemical Name	4-Acetylbutyric acid
EC Number	221-511-7
IUPAC Name	5-oxohexanoic acid
InChI	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChI Key	MGTZCLMLSSAXLD-UHFFFAOYSA-N
MDL Number	MFCD00004412
Molecular Formula	C6H10O3
Molecular Weight	130.1418
NSC Number	5281
SMILES	O=C(O)CCCC(C)=O
UNII	RO0W8YUJ2W
Synonyms	4-Acetylbutyric acid, 5-OXOHEXANOIC ACID, 3128-06-1, 5-Ketohexanoic acid, Hexanoic acid, 5-oxo-, 5-Ketocaproic acid, 5-oxo-hexanoic acid, 5-keto-n-caproic acid, 5-oxocaproic acid, 4-Acetylbutyricacid, delta-Oxocaproic acid, delta-Ketocaproic acid, 4-acetyl-butyric acid, gamma-Acetylbutyric acid, 4-acetylbutyrate, 4-acetyl-butanoic acid, .delta.-Oxocaproic acid, .delta.-Ketocaproic acid, UNII-RO0W8YUJ2W, RO0W8YUJ2W, .gamma.-Acetylbutyric acid, MGTZCLMLSSAXLD-UHFFFAOYSA-N, 5-ketohexanoate, 5-ketocaproate, delta-oxocaproate, delta-ketocaproate, gamma-Acetylbutyrate, g-Acetylbutyrate, 5-oxocaproate, 4-Acetyl-butyrate, 4-Acetyl-butanoate, 5-oxo-caproic acid, 5-keto-N-Caproate, g-Acetylbutyric acid, 5-keto-hexanoic acid, gamme-Acetylbutyric acid, AC1L2BZF, ACMC-2097cv, AC1Q1K5T, SCHEMBL15468, 4-Acetylbutyric acid, 97%, KSC223S6R, 4-oxopentane-1-carboxylic acid, DTXSID9062855, CHEBI:15888, CTK1C3968, KS-00000CPO, NSC5281, ZINC901275, NSC 5281, NSC-5281, EINECS 221-511-7, ANW-13805, LMFA01060010, TD8115, AKOS001273158, CS-W001957, MCULE-2498129200, TRA0011143, VZ28168, AJ-24346, AK-48137, AS-54714, Q079, SY015106, DB-006614, ST2405507, TC-102550, FT-0600819, K0014, C02129, K-0035, MFCD00004412 (97+%), J-018356, I14-11003, Z208331746, InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9, 31280-60-1, 4AT, 5-Oxohexanoate, C6H10O3, FA(6:0(Ke)), CID18407, MFCD00004412, 4-Acetylbutyric acid, 96% - 25G 25g, A1411,

Complexity	118
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	130.063g/mol
Formal Charge	0
Heavy Atom Count	9
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	130.143g/mol
Monoisotopic Mass	130.063g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

Lot Number