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132767-04-5 | Heptanoic acid, 3-(1-methylethyl)-, ethyl ester
CAS No: 132767-04-5 Catalog No: AG001144 MDL No:
Product Description
Catalog Number:
AG001144
Chemical Name:
Heptanoic acid, 3-(1-methylethyl)-, ethyl ester
CAS Number:
132767-04-5
Molecular Formula:
C12H24O2
Molecular Weight:
200.3178
IUPAC Name:
ethyl 3-propan-2-ylheptanoate
InChI:
InChI=1S/C12H24O2/c1-5-7-8-11(10(3)4)9-12(13)14-6-2/h10-11H,5-9H2,1-4H3
InChI Key:
ZVHCKTFPHVXGAN-UHFFFAOYSA-N
SMILES:
CCCCC(C(C)C)CC(=O)OCC
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.178g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.322g/mol
Monoisotopic Mass:
200.178g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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