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30436-10-3 | Butanoic acid, 4-(benzoyloxy)-
CAS No: 30436-10-3 Catalog No: AG00304V MDL No:
Product Description
Catalog Number:
AG00304V
Chemical Name:
Butanoic acid, 4-(benzoyloxy)-
CAS Number:
30436-10-3
Molecular Formula:
C11H12O4
Molecular Weight:
208.2106
IUPAC Name:
4-benzoyloxybutanoic acid
InChI:
InChI=1S/C11H12O4/c12-10(13)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChI Key:
CCCBZXGXGWZIMC-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCCCC(=O)O
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.213g/mol
Monoisotopic Mass:
208.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| 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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