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140-26-1 | Butanoic acid, 3-methyl-, 2-phenylethyl ester
CAS No: 140-26-1 Catalog No: AG001BWS MDL No:MFCD00044322
Product Description
Catalog Number:
AG001BWS
Chemical Name:
Butanoic acid, 3-methyl-, 2-phenylethyl ester
CAS Number:
140-26-1
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
MDL Number:
MFCD00044322
IUPAC Name:
2-phenylethyl 3-methylbutanoate
InChI:
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI Key:
JIMGVOCOYZFDKB-UHFFFAOYSA-N
SMILES:
CC(CC(=O)OCCc1ccccc1)C
EC Number:
205-406-3
UNII:
K86JE60K0L
NSC Number:
21899
FEMA Number:
2871
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.285g/mol
Monoisotopic Mass:
206.131g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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