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89457-34-1 | Octanoic acid, 7-methyl-, 3-hydroxybutyl ester
CAS No: 89457-34-1 Catalog No: AG0042KC MDL No:
Product Description
Catalog Number:
AG0042KC
Chemical Name:
Octanoic acid, 7-methyl-, 3-hydroxybutyl ester
CAS Number:
89457-34-1
Molecular Formula:
C13H26O3
Molecular Weight:
230.3437
IUPAC Name:
3-hydroxybutyl 7-methyloctanoate
InChI:
InChI=1S/C13H26O3/c1-11(2)7-5-4-6-8-13(15)16-10-9-12(3)14/h11-12,14H,4-10H2,1-3H3
InChI Key:
YGTNELQOQWGIMP-UHFFFAOYSA-N
SMILES:
CC(CCCCCC(=O)OCCC(O)C)C
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.188g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.348g/mol
Monoisotopic Mass:
230.188g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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