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102276-59-5 | Heptanoic acid, 3-methyl-, ethyl ester, (3S)-
CAS No: 102276-59-5 Catalog No: AG00073J MDL No:
Product Description
Catalog Number:
AG00073J
Chemical Name:
Heptanoic acid, 3-methyl-, ethyl ester, (3S)-
CAS Number:
102276-59-5
Molecular Formula:
C10H20O2
Molecular Weight:
172.2646
IUPAC Name:
ethyl 3-methylheptanoate
InChI:
InChI=1S/C10H20O2/c1-4-6-7-9(3)8-10(11)12-5-2/h9H,4-8H2,1-3H3
InChI Key:
OTNDYEHGLRZQIN-UHFFFAOYSA-N
SMILES:
CCCC[C@@H](CC(=O)OCC)C
Properties
Complexity:
121
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.146g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.268g/mol
Monoisotopic Mass:
172.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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