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88733-72-6 | 4-Heptanol, benzoate
CAS No: 88733-72-6 Catalog No: AG00468B MDL No:
Product Description
Catalog Number:
AG00468B
Chemical Name:
4-Heptanol, benzoate
CAS Number:
88733-72-6
Molecular Formula:
C14H22O3
Molecular Weight:
238.3227
IUPAC Name:
benzoic acid;heptan-4-ol
InChI:
InChI=1S/C7H6O2.C7H16O/c8-7(9)6-4-2-1-3-5-6;1-3-5-7(8)6-4-2/h1-5H,(H,8,9);7-8H,3-6H2,1-2H3
InChI Key:
YVEJGAGXYZBNKU-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.CCCC(CCC)O
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.157g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
238.327g/mol
Monoisotopic Mass:
238.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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