AG00301V

30414-55-2 | Hexanoic acid, 5-methyl-3-oxo-, methyl ester

AG00301V

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CAS Number	30414-55-2
Catalog Number	AG00301V(AGN-PC-0JLNNL)
Chemical Name	Hexanoic acid, 5-methyl-3-oxo-, methyl ester
IUPAC Name	methyl 5-methyl-3-oxohexanoate
InChI	InChI=1S/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3
InChI Key	WUGKTJAKSVEAFG-UHFFFAOYSA-N
MDL Number	MFCD12031307
Molecular Formula	C8H14O3
Molecular Weight	158.1950
SMILES	CC(C)CC(CC(OC)=O)=O
UNII	8HH8B3RXAQ
Synonyms	Methyl 5-methyl-3-oxohexanoate, 30414-55-2, 5-Methyl-3-oxo-hexanoic acid methyl ester, Hexanoic acid, 5-methyl-3-oxo-, methyl ester, UNII-8HH8B3RXAQ, 8HH8B3RXAQ, WUGKTJAKSVEAFG-UHFFFAOYSA-N, 5-methyl-3-oxohexanoic acid methyl ester, AK153459, Methyl .alpha.-isovalerylacetate, AI3-19266, AC1L3T8S, AC1Q5GW2, SCHEMBL529207, CTK8D8843, KS-00000REA, ZINC5359992, 3273AJ, MFCD12031307, STL301443, AKOS015918556, CS-W000361, DS-7747, MCULE-9202502833, ACM30414552, 3-Oxo-5-methylhexanoic acid methyl ester, 5-Methyl-3-oxo-hexanoic acid methylester, AJ-53920, DA-17384, SC-53185, AX8250978, FT-0654655, Z-5452, S14-109, C8H14O3, AR-1J5572, C8-H14-O3, CID121701, 5-Methyl-3-oxohexanoicacidmethylester, 31604-47-4,

Complexity	149
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	158.094g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	158.197g/mol
Monoisotopic Mass	158.094g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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