AG0023DD

1821-12-1 | Benzenebutanoic acid

AG0023DD

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CAS Number	1821-12-1
Catalog Number	AG0023DD(AGN-PC-006I8K)
Chemical Name	Benzenebutanoic acid
EC Number	217-341-8
IUPAC Name	4-phenylbutanoic acid
InChI	InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChI Key	OBKXEAXTFZPCHS-UHFFFAOYSA-N
MDL Number	MFCD00004403
Molecular Formula	C10H12O2
Molecular Weight	164.2011
NSC Number	295
SMILES	O=C(O)CCCC1=CC=CC=C1
UNII	7WY7YBI87E
Synonyms	4-phenylbutyrate, 4-phenylbutyric acid, 4-phenylbutyric acid, calcium salt, 4-phenylbutyric acid, sodium salt, Ammonaps, Buphenyl, sodium 4-phenylbutanoate, sodium 4-phenylbutyrate, sodium phenylbutyrate, 4-PHENYLBUTYRIC ACID, 4-Phenylbutanoic acid, 1821-12-1, Benzenebutanoic acid, Benzenebutyric acid, gamma-Phenylbutyric acid, Phenylbutyric acid, omega-Phenylbutanoic acid, Butyric acid, 4-phenyl-, 4-PHENYL-BUTANOIC ACID, 4-Phenyl-n-butyric acid, 1-Phenylbutyric acid, 4-phenylbutyrate, GAMMA-PHENYL-BUTYRIC ACID, 4-Phenyl-butyric acid, omega-phenylbutyric acid, UNII-7WY7YBI87E, gamma-Phenyl-n-butyric acid, CHEBI:41500, 4-Phenyl butyric acid, NSC 295, EINECS 217-341-8, MFCD00004403, .gamma.-Phenylbutyric acid, .omega.-Phenylbutanoic acid, 7WY7YBI87E, 4-Phenylbutyric acid, 99%, AI3-12065, MLS000069408, PBA, OBKXEAXTFZPCHS-UHFFFAOYSA-N, SMR000059104, 4-phenylbutans, gamma-Phenylbutanoic acid, NCGC00018113-03, HDInhib_000004, Benzenebutyrate, Benzenebutanoate, g-Phenylbutyrate, g-Phenylbutanoate, w-Phenylbutanoate, g-phenyl-Butyrate, 4-phenyl-Butyrate, 2-methyl-1-phenyl-propan-2-amine, gamma-Phenylbutyrate, 4-PhenylbutyricAcid, 4-Phenybutytic acid, g-Phenylbutyric acid, gamma-Phenylbutanoate, omega-Phenylbutanoate, 4-Phenyl-n-butyrate, g-Phenylbutanoic acid, gamma-phenyl-Butyrate, w-Phenylbutanoic acid, g-phenyl-Butyric acid, FR-2080, Spectrum_001331, 2ay7, 3tz2, ACMC-209eip, Opera_ID_387, SpecPlus_000814, AC1L1IXE, Spectrum2_001798, Spectrum3_000782, Spectrum4_000092, Spectrum5_001003, bmse000701, Epitope ID:167707, EC 217-341-8, AC1Q5W0X, AC1Q75DT, AC1Q75DU, SCHEMBL1716, CHEMBL1469, 3-phenylpropylcarboxylic acid, 4-Phenolsulfonic acid sodium, BSPBio_002484, KBioGR_000384, KBioSS_001811, KSC174M0L, MLS001076482, DivK1c_006910, SPBio_001755, .gamma.-Phenyl-n-butyric acid, GTPL8480, NSC295, DTXSID2037631, CTK0H4605, KBio1_001854, KBio2_001811, KBio2_004379, KBio2_006947, KBio3_001704, KS-00000CFT, OBKXEAXTFZPCHS-UHFFFAOYSA-, ZINC56568, NSC-295, HMS2234G14, HMS3259M07, BCP10715, CS-D1686, HY-A0281, STR05306, ANW-23087, CCG-39733, CX1106, HTS001426, SBB008452, STL164372, AKOS000154540, AC-3254, AM84635, DB06819, LS10686, MCULE-6322732346, NC00469, PS-4322, RP22720, RTC-069503, TRA0064777, NCGC00018113-01, NCGC00018113-02, NCGC00018113-04, AJ-09313, AK-96640, AN-13143, BC678065, CPD000059104, H331, NCI60_002455, NCI60_020145, SAM002264634, SC-22740, SY004771, AB1001924, LS-173716, TC-069503, TL8001458, FT-0082934, FT-0619401, P0643, ST24029204, ST50209061, EN300-35719, MFCD00004403 (98%), C21793, Z-3857, I01-3326, Q-200507, BRD-K67102207-001-02-6, BRD-K67102207-236-01-0, F2190-0002, InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12), Phenylbutyrate, Buphenyl, null, Ammonaps, Pheburane, phenyl butyrate, TriButyrate, 4-phenylbutanoate, phenyl butanoate, n-Pentylboronic acid, Sodium 4-phenylbutyrate, sodium 4-phenylbutanoate, SODIUM PHENYLBUTYRATE, 4-Cyclohexanebutyric acid, PHENYLBUTANOIC ACID, Butyric acid, phenyl ester, D0B7CH, Butanoic acid, phenyl ester, C10H12O2, Butyric acid, 4-phenyl-(8CI), CID4775, 4-Phenylbutyric acid, 99% 25g, AR-1G4411, ACN-028755, C10-H12-O2, 4-Phenylbutyric acid, 99% - 100G 100g, 1716-12-7, 4441-63-8, CLT, 108963-96-8, 1853-37-8, 90315-82-5,

Complexity	137
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	4
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

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

Lot Number