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10094-34-5 | Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
CAS No: 10094-34-5 Catalog No: AG00039R MDL No:MFCD00027132
Product Description
Catalog Number:
AG00039R
Chemical Name:
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
CAS Number:
10094-34-5
Molecular Formula:
C14H20O2
Molecular Weight:
220.3074
MDL Number:
MFCD00027132
IUPAC Name:
(2-methyl-1-phenylpropan-2-yl) butanoate
InChI:
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChI Key:
SHSGYHAHMQLYRB-UHFFFAOYSA-N
SMILES:
CCCC(=O)OC(Cc1ccccc1)(C)C
EC Number:
233-221-8
UNII:
3Q0C60547R
FEMA Number:
2394
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.146g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.312g/mol
Monoisotopic Mass:
220.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Fragrance material review on 1,1-dimethyl-2-phenylethyl butyrate. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20120901 |
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