1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate

2.1.2 InChI

InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3

2.1.3 InChI Key

VYQSSWZYPCCBRN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3-p-menthyl Isovalerate

2. Validol

3. Validol, (1alpha,2beta,5alpha)-isomer

4. Validol, (1r-(1alpha,2beta,5alpha))-isomer

2.2.2 Depositor-Supplied Synonyms

1. 16409-46-4

2. 2-isopropyl-5-methylcyclohexyl 3-methylbutanoate

3. Butanoic Acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl Ester

4. Menthylisovalerianat

5. Schembl559926

6. (5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate

7. Dtxsid00861678

8. Menthyl Isovalerate, >=98%, Fg

9. 89-47-4

10. Mfcd00045488

11. Ft-0650591

12. 2-isopropyl-5-methylcyclohexyl3-methylbutanoate

13. 2-isopropyl-5-methylcyclohexyl 3-methylbutanoate #

14. Q12831520

15. 3-methylbutanoic Acid 5-methyl-2-(1-methylethyl)cyclohexyl Ester

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₈O₂
Molecular Weight	240.38 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	240.208930132 g/mol
Monoisotopic Mass	240.208930132 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	245
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Menthyl Isovalerate