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2049-96-9 | Benzoic acid, pentyl ester
CAS No: 2049-96-9 Catalog No: AG0029QV MDL No:MFCD00048843
Product Description
Catalog Number:
AG0029QV
Chemical Name:
Benzoic acid, pentyl ester
CAS Number:
2049-96-9
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD00048843
IUPAC Name:
pentyl benzoate
InChI:
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChI Key:
QKNZNUNCDJZTCH-UHFFFAOYSA-N
SMILES:
CCCCCOC(=O)c1ccccc1
EC Number:
218-077-6
UNII:
CLE7K4B29S
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Opportunistic out-crossing in Nicotiana attenuata (Solanaceae), a predominantly self-fertilizing native tobacco. | BMC ecology 20030101 |
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