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80361-60-0 | Cyclohexanecarboxylic acid, 4-butyl-, methyl ester, trans-
CAS No: 80361-60-0 Catalog No: AG0053N5 MDL No:
Product Description
Catalog Number:
AG0053N5
Chemical Name:
Cyclohexanecarboxylic acid, 4-butyl-, methyl ester, trans-
CAS Number:
80361-60-0
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
IUPAC Name:
methyl 4-butylcyclohexane-1-carboxylate
InChI:
InChI=1S/C12H22O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h10-11H,3-9H2,1-2H3
InChI Key:
VVOVPJQHZJFLMD-UHFFFAOYSA-N
SMILES:
CCCC[C@@H]1CC[C@H](CC1)C(=O)OC
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.162g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.306g/mol
Monoisotopic Mass:
198.162g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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