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2D Structure
Also known as: 28221-20-7, 89-47-4, Menthyl isovalerate, (-)-, Butanoic acid, 3-methyl-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl ester, Menthyl isovalerate, (+/-)-, [(1r,2s,5r)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbutanoate
Molecular Formula
C15H28O2
Molecular Weight
240.38  g/mol
InChI Key
VYQSSWZYPCCBRN-HZSPNIEDSA-N
FDA UNII
P5M0O284O6

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1R,2S,5R)-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/t12-,13+,14-/m1/s1
2.1.3 InChI Key
VYQSSWZYPCCBRN-HZSPNIEDSA-N
2.1.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C
2.1.5 Isomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC(C)C)C(C)C
2.2 Other Identifiers
2.2.1 UNII
P5M0O284O6
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3-p-menthyl Isovalerate

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

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

2.3.2 Depositor-Supplied Synonyms

1. 28221-20-7

2. 89-47-4

3. Menthyl Isovalerate, (-)-

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

5. Menthyl Isovalerate, (+/-)-

6. [(1r,2s,5r)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbutanoate

7. P5m0o284o6

8. Butanoic Acid, 3-methyl-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl Ester, Rel-

9. E6qe751102

10. Menthol Isovalerate

11. Unii-p5m0o284o6

12. Einecs 248-911-4

13. L-menthyl Isovalerate

14. Dl-menthyl Isovalerate

15. Schembl873739

16. Menthyl Isovalerate [mi]

17. Unii-e6qe751102

18. Fema 2669

19. Dtxsid90883268

20. Dtxsid90893827

21. Menthyl Valerate [who-dd]

22. Menthyl Isovalerate [fhfi]

23. P- Menth-3-yl Isovalerate

24. Menthyl Isovalerate [mart.]

25. Zinc4216848

26. Einecs 201-910-2

27. Menthyl Isovalerate Racemate [mi]

28. Fema No. 4156, (-)-

29. Fema No. 4156, (+/-)-

30. (1r,2s,5r)-2-isopropyl-5-methylcyclohexyl 3-methylbutanoate

31. (1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate

32. Rel-(1r,2s,5r)-2-isopropyl-5-methylcyclohexyl 3-methylbutanoate

33. (1r-(1alpha,2beta,5alpha))-2-isopropenyl-5-methylcyclohexyl Isovalerate

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

35. Butanoic Acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl Ester, (1r-(1.alpha.,2.beta.,5.alpha.))-

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 240.38 g/mol
Molecular Formula C15H28O2
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass240.208930132 g/mol
Monoisotopic Mass240.208930132 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity245
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1