AG003R2S

589-59-3 | Isobutyl Isovalerate

AG003R2S

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CAS Number	589-59-3
Catalog Number	AG003R2S(AGN-PC-0JKA2L)
Chemical Name	Isobutyl Isovalerate
EC Number	209-653-8
FEMA Number	3369
IUPAC Name	2-methylpropyl 3-methylbutanoate
InChI	InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChI Key	KEBDNKNVCHQIJU-UHFFFAOYSA-N
MDL Number	MFCD00048349
Molecular Formula	C9H18O2
Molecular Weight	158.2380
NSC Number	6993
SMILES	CC(C)CC(OCC(C)C)=O
UNII	6VCJ0UB168
Synonyms	ISOBUTYL ISOVALERATE, 589-59-3, 2-Methylpropyl 3-methylbutanoate, Isovaleric acid, isobutyl ester, 2-Methylpropyl isovalerate, Isobutyl isopentanoate, Isobutyl 3-methylpropanoate, 2-Methylpropyl 3-methylbutyrate, Butanoic acid, 3-methyl-, 2-methylpropyl ester, Isobutylisovalerate, Isovaleric Acid Isobutyl Ester, Isobutyl 3-methylbutanoate, NSC 6993, UNII-6VCJ0UB168, Isobutyl isovalerate (natural), FEMA No. 3369, 2-methylpropyl-3-methylbutyrate, EINECS 209-653-8, BRN 1702649, AI3-33586, 6VCJ0UB168, MFCD00048349, ACMC-1AULF, AC1L1XIV, Butyl isovalerate, natural, Isobutyl 3-methyl butyrate, KSC492O2F, SCHEMBL128660, DTXSID5060431, CHEBI:89086, CTK3J2722, FEMA 3369, KS-00000BMA, NSC6993, KEBDNKNVCHQIJU-UHFFFAOYSA-N, NSC-6993, ZINC1566476, WLN: 1Y1&1VO1Y1&1, ANW-33092, LMFA07010727, AKOS024437963, LS-2957, TRA0097992, Isobutyl isovalerate, >=98.0% (GC), AN-21517, CJ-05382, CJ-24624, DB-053295, RT-000946, FT-0627360, I0197, Butanoic acid,3-methyl-, 2-methylpropyl ester, Isobutyl isovalerate, natural (US), >=99%, FG, I14-59437, C9H18O2, CID11514, Butanoic acid, 2-methylpropyl ester, C9-H18-O2, WE(9:0), 3-Methylbutanoic acid 2-methylpropyl ester, 4-02-00-00898 (Beilstein Handbook Reference), Isobutyl isovalerate, 98% - 100ML 100ml,

Complexity	117
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	158.131g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	158.241g/mol
Monoisotopic Mass	158.131g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H226
Packing Group	Ⅲ
Precautionary statements	P210-P370+P378
UN Code	UN 1993

Certificate of Analysis

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