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103-58-2 | 3-PHENYLPROPYL ISOBUTYRATE
CAS No: 103-58-2 Catalog No: AG003JVW MDL No:MFCD00082227
Product Description
Catalog Number:
AG003JVW
Chemical Name:
3-PHENYLPROPYL ISOBUTYRATE
CAS Number:
103-58-2
Molecular Formula:
C13H18O2
Molecular Weight:
206.2808
MDL Number:
MFCD00082227
IUPAC Name:
3-phenylpropyl 2-methylpropanoate
InChI:
InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChI Key:
VBTAKMZSMFMLGT-UHFFFAOYSA-N
SMILES:
O=C(C(C)C)OCCCc1ccccc1
EC Number:
203-125-0
UNII:
Y9O48YFN18
FEMA Number:
2893
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
Literature
| Title | Journal |
|---|---|
| Fragrance material review on 3-phenylpropyl isobutyrate. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20111201 |
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