AG003JVM

4593-90-2 | 3-Phenylbutanoic acid

AG003JVM

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CAS Number	4593-90-2
Catalog Number	AG003JVM(AGN-PC-0RU6D1)
Chemical Name	3-Phenylbutanoic acid
EC Number	224-987-4
IUPAC Name	3-phenylbutanoic acid
InChI	InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChI Key	ZZEWMYILWXCRHZ-UHFFFAOYSA-N
MDL Number	MFCD08458006
Molecular Formula	C10H12O2
Molecular Weight	164.2011
SMILES	CC(C1=CC=CC=C1)CC(O)=O
Synonyms	3-PB, 3-phenylbutanoic acid, 3-phenylbutyrate, 3-phenylbutyric acid, 3-Phenylbutanoic acid, 3-PHENYLBUTYRIC ACID, 4593-90-2, beta-Phenylbutyric acid, .beta.-Phenyl-n-butyric acid, ZZEWMYILWXCRHZ-UHFFFAOYSA-N, Benzenepropanoic acid, beta-methyl-, 3-Phenylbutyrate, 3-Phenylbutanoic acid #, b-Phenylbutyrate, beta-Phenylbutyrate, EINECS 224-987-4, b-Phenyl-n-butyrate, b-Phenylbutyric acid, 3-Phenylbutiric Acid, ACMC-20apez, ACMC-20apii, b-Methylhydrocinnamate, NSC 177801, 3-phenyl-butyric acid, beta-Phenyl-n-butyrate, 3-phenyl-Mutyric Acid, b-Methylbenzenepropanoate, beta-Methylhydrocinnamate, b-Phenyl-n-butyric acid, Enamine_005505, AI3-11112, (RS)-3-Phenylbutanoate, AC1Q1QXY, b-Methylhydrocinnamic acid, beta-Methylbenzenepropanoate, beta-Phenyl-n-butyric acid, AC1L2GV6, ACMC-1BM26, b-Methylbenzenepropanoic acid, beta-Methylhydrocinnamic acid, NCIOpen2_000158, (/-)-3-phenylbutyric acid, (RS)-3-Phenylbutanoic acid, 3-Phenylbutyric acid, 98%, SCHEMBL237091, (+/-)-3-Phenylbutyric acid, beta-Methylbenzenepropanoic acid, CHEMBL2205242, CTK1D7537, HMS1409K05, NSC67346, MFCD00002725, NSC-67346, NSC177801, AKOS000120792, AKOS016051249, Benzenepropanoic acid, .beta.-methyl-, CS-W017905, MCULE-1818982541, NSC-177801, RTR-017346, TRA0069737, KS-0000197K, SY226436, SY231348, DB-051341, TR-017346, FT-0616339, ST50407989, V5302, MFCD00077841 (97%), MFCD00077842 (97%), C-4785, A826934, I04-4301, (+/-)-3-Phenylbutyric acid, purum, >=97.0% (GC), F0001-1246, 772-17-8, InChI=1/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12, 3-phenylbutanoate, (R)-3-Phenylbutyric acid, |A-phenylbutyric acid, (S)-3-Phenylbutyric acid, (R)-3-phenylbutanoic acid, 3-PHENYLBUTYRICACID, (S)-3-Phenylbutanoic acid, C10H12O2, CID20724, C10-H12-O2, 772-14-5, 772-15-6,

Complexity	148
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	164.084g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	164.204g/mol
Monoisotopic Mass	164.084g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

Lot Number