AG003HHJ

3508-94-9 | 3-Methyl-2-phenylbutanoic acid

AG003HHJ

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CAS Number	3508-94-9
Catalog Number	AG003HHJ(AGN-PC-0RAGLS)
Chemical Name	3-Methyl-2-phenylbutanoic acid
IUPAC Name	3-methyl-2-phenylbutanoic acid
InChI	InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChI Key	HDLQGISFYDYWFJ-UHFFFAOYSA-N
MDL Number	MFCD00021708
Molecular Formula	C11H14O2
Molecular Weight	178.2277
NSC Number	22982
SMILES	CC(C)C(C(O)=O)C1=CC=CC=C1
Synonyms	3508-94-9, 3-methyl-2-phenylbutanoic acid, alpha-Isopropylphenylacetic acid, 2-ISOPROPYL-2-PHENYLACETIC ACID, 3-Methyl-2-phenylbutyric acid, 3-Methyl-2-phenyl-butyric acid, NSC 22982, BRN 2045915, BUTYRIC ACID, 3-METHYL-2-PHENYL-, Benzeneacetic acid, alpha-(1-methylethyl)-, HDLQGISFYDYWFJ-UHFFFAOYSA-N, MFCD00021708, 25329-47-9, (2R)-3-methyl-2-phenylbutanoic acid, AK-58328, AK162327, 2-Phenylisovaleric acid, AC1L2DAU, ACMC-1BN3M, AC1Q1O1A, AC1Q1O1B, SCHEMBL66944, Benzeneacetic acid, alpha-(1-methylethyl)- (9CI), alpha-IsopropylphenylaceticAcid, 2-phenyl-3-methylbutyric acid, 2-phenyl-3-methyl-butanoic acid, 3-methyl-2-phenyl-butanoic acid, CTK4F5488, KS-00000D0I, NSC22982, ANW-66412, NSC-22982, SBB071437, (2S)-3-Methyl-2-phenylbutyric acid, AKOS009158545, MCULE-9741733290, NE22786, VZ24816, AC-29624, AK-49719, AS-39413, LS-48117, ST092715, SY025358, SY025441, DB-021246, TC-155157, 4CH-018395, CS-0059235, FT-0622166, Benzeneacetic acid, .alpha.-(1-methylethyl)-, EN300-93753, MFCD00167435 (95%), MFCD11505969 (95%), I04-11989, Z1269638426, Benzeneacetic acid, a-(1-methylethyl)-, sodium salt(1:1), (R)-3-Methyl-2-phenylbutanoic acid, (S)-3-methyl-2-phenylbutanoic acid, 3-methyl-2-phenyl-butanoicacid, CID19024, (R)-2-Phenyl-3-methylbutanoic acid, (2S)-3-methyl-2-phenylbutanoic acid, ACN-030108, C11-H14-O2, 13491-13-9, 3-09-00-02518 (Beilstein Handbook Reference), (2R,6R)-2,6-Dimethylpiperazine dihydrochloride, 13490-69-2,

Complexity	169
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.099g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	178.231g/mol
Monoisotopic Mass	178.099g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.7

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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