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137591-00-5 | Hexanoic acid, 6-(benzoyloxy)-
CAS No: 137591-00-5 Catalog No: AG0013M2 MDL No:
Product Description
Catalog Number:
AG0013M2
Chemical Name:
Hexanoic acid, 6-(benzoyloxy)-
CAS Number:
137591-00-5
Molecular Formula:
C13H16O4
Molecular Weight:
236.2637
IUPAC Name:
6-benzoyloxyhexanoic acid
InChI:
InChI=1S/C13H16O4/c14-12(15)9-5-2-6-10-17-13(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
InChI Key:
ZMHVTFSCBAAXEW-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCCCCCC(=O)O
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Mechanisms of biodegradation of dibenzoate plasticizers. | Chemosphere 20090901 |
| Metabolites from the biodegradation of 1,6-hexanediol dibenzoate, a potential green plasticizer, by Rhodococcus rhodochrous. | Journal of mass spectrometry : JMS 20090501 |
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