AG0029LO

2046-17-5 | Benzenebutanoic acid, methyl ester

AG0029LO

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CAS Number	2046-17-5
Catalog Number	AG0029LO(AGN-PC-00BE0E)
Chemical Name	Benzenebutanoic acid, methyl ester
EC Number	218-067-1
FEMA Number	2739
IUPAC Name	methyl 4-phenylbutanoate
InChI	InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChI Key	YRYZGVBKMWFWGT-UHFFFAOYSA-N
MDL Number	MFCD00043756
Molecular Formula	C11H14O2
Molecular Weight	178.2277
NSC Number	133895
SMILES	O=C(OC)CCCC1=CC=CC=C1
UNII	YMR11U800F
Synonyms	Methyl 4-phenylbutanoate, Methyl 4-phenylbutyrate, 2046-17-5, Benzenebutanoic acid, methyl ester, Methyl benzenebutanoate, Butyric acid, 4-phenyl-, methyl ester, Methyl gamma-phenylbutyrate, UNII-YMR11U800F, 4-phenylbutyric acid methyl ester, YMR11U800F, YRYZGVBKMWFWGT-UHFFFAOYSA-N, 4-Phenylbutanoic acid methyl ester, 4-phenyl-butyric acid methyl ester, Methyl ester of benzenebutanoic acid, FEMA No. 2739, EINECS 218-067-1, Methyl-4-phenylbutyrate, methyl-4-phenylbutanoate, AI3-34132, AC1Q5ZYF, methyl 3-benzylpropionate, methyl 4-phenyl butyrate, AC1L5U3V, SCHEMBL162806, Benzenebutanoic acid,methyl ester, FEMA 2739, DTXSID90174421, CS-D0496, ZINC1720924, BBL103090, LMFA07010955, MFCD00043756, NSC133895, SBB007854, STL556900, AKOS000348977, FR-0461, MCULE-8740823394, NSC-133895, AN-19808, AS-48588, TR-009547, FT-0628659, ST50828025, I01-9834, Butyric acid, methyl ester, METHYL4-PHENYLBUTYRATE, AR-1J5485, CID281254, C11-H14-O2, CS-O-31608, WE(11:3), 20555-93-5,

Complexity	148
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	0
Isotope Atom Count	0
Molecular Weight	178.231g/mol
Monoisotopic Mass	178.099g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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