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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Menthyl Isovalerate, (-)-

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 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	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1