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2046-17-5 | Benzenebutanoic acid, methyl ester
CAS No: 2046-17-5 Catalog No: AG0029LO MDL No:MFCD00043756
Product Description
Catalog Number:
AG0029LO
Chemical Name:
Benzenebutanoic acid, methyl ester
CAS Number:
2046-17-5
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00043756
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
SMILES:
COC(=O)CCCc1ccccc1
EC Number:
218-067-1
UNII:
YMR11U800F
NSC Number:
133895
FEMA Number:
2739
Properties
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
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