Menthyl butyrate
Basic information
- CAS
6070-14-0- Standard SMILES
CCCC(=O)OC1CC(C)CCC1C(C)C- InChIKey
PHCRRQSBYWJFBQ-UHFFFAOYSA-N- Molecular formula
- C14H26O2
- Average molar mass
- 226.35 g/mol
- Monoisotopic mass
- 226.19328007
Names & identifiers
- Preferred name
- Menthyl butyrate
- IUPAC
- (5-methyl-2-propan-2-ylcyclohexyl) butanoate
- English name
- menthyl butyrate
- Molecular formula
- C14H26O2
- Molecular weight
- 226.36
Names & synonyms
Menthyl butyrate6070-14-0EINECS 228-006-0Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1alpha,2beta,5alpha)-RefChem:156497228-006-0(5-methyl-2-propan-2-ylcyclohexyl) butanoateSCHEMBL49247NSC1692422-Isopropyl-5-methylcyclohexyl butyrate #DB-255116NS00045475
Show more names
Menthol butanoatelaevo-menthyl butyrate5-Methyl-2-(1-methylethyl)cyclohexanol butanoateButyric acid 2-isopropyl-5-methylcyclohexyl esterButanoic acid, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, rel-
Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Database identifiers
- CAS
6070-14-0、68366-64-3- PubChem CID
- 110759
- EC Number
- 228-006-0
- Nikkaji
- J156.149I
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Boiling point
- 126 °C · 126 °C(Press: 12.5 Torr)
- Density
- 0.918 · 0.918±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- LogP
- 5.201 · 5.201 (est)
- FDA UNII
- 2810 D014T · 02810D014T
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1.alpha.,2.beta.,5.alpha.)-
Other Safety InformationIMAP assessments - Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1.alpha.,2.beta.,5.alpha.)-: Human health tier I assessment
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Compound notes
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