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2114-29-6 | Benzenemethanol, α-ethyl-, 1-acetate
CAS No: 2114-29-6 Catalog No: AG002LBZ MDL No:
Product Description
Catalog Number:
AG002LBZ
Chemical Name:
Benzenemethanol, α-ethyl-, 1-acetate
CAS Number:
2114-29-6
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
IUPAC Name:
1-phenylpropyl acetate
InChI:
InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChI Key:
KPUCACGWLYWKKD-UHFFFAOYSA-N
SMILES:
CCC(c1ccccc1)OC(=O)C
EC Number:
218-312-2
NSC Number:
404610
Properties
Complexity:
160
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Increased enantioselectivity by engineering bottleneck mutants in an esterase from Pseudomonas fluorescens. | Chembiochem : a European journal of chemical biology 20091214 |
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