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188709-97-9 | Butanedioic acid, 1-[5-methyl-2-(1-methylethyl)cyclohexyl] ester
CAS No: 188709-97-9 Catalog No: AG002H6C MDL No:
Product Description
Catalog Number:
AG002H6C
Chemical Name:
Butanedioic acid, 1-[5-methyl-2-(1-methylethyl)cyclohexyl] ester
CAS Number:
188709-97-9
Molecular Formula:
C14H23O4-
Molecular Weight:
255.3300
IUPAC Name:
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
InChI:
InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1
InChI Key:
BLILOGGUTRWFNI-UHFFFAOYSA-M
SMILES:
CC1CCC(C(C1)OC(=O)CCC(=O)[O-])C(C)C
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.16g/mol
Formal Charge:
-1
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.334g/mol
Monoisotopic Mass:
255.16g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Identification of monomenthyl succinate, monomenthyl glutarate, and dimenthyl glutarate in nature by high performance liquid chromatography-tandem mass spectrometry. | Journal of agricultural and food chemistry 20040602 |
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