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80640-85-3 | Benzoic acid, isooctyl ester
CAS No: 80640-85-3 Catalog No: AG005KE6 MDL No:
Product Description
Catalog Number:
AG005KE6
Chemical Name:
Benzoic acid, isooctyl ester
CAS Number:
80640-85-3
Molecular Formula:
C15H22O2
Molecular Weight:
234.3340
IUPAC Name:
6-methylheptyl benzoate
InChI:
InChI=1S/C15H22O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3
InChI Key:
ONAJCHYEVMVJQN-UHFFFAOYSA-N
SMILES:
CC(CCCCCOC(=O)c1ccccc1)C
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.162g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.339g/mol
Monoisotopic Mass:
234.162g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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