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Benzyl isobutyrate

CAS No.:
103-28-6
Catalog Number:
AG0034IB
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
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Product Description
Catalog Number:
AG0034IB
Chemical Name:
Benzyl isobutyrate
CAS Number:
103-28-6
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00048315
IUPAC Name:
benzyl 2-methylpropanoate
InChI:
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI Key:
UIKJRDSCEYGECG-UHFFFAOYSA-N
SMILES:
CC(C(=O)OCc1ccccc1)C
EC Number:
203-095-9
UNII:
P98PE45V9M
FEMA Number:
2141
Properties
Complexity:
158  
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:
4  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  
Literature
Title Journal
Fragrance material review on benzyl isobutyrate. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20120901
Properties