Menthyl acetate
precursor
Showing entry for Menthyl acetate
Identification
- PhytoHub ID
- PHUB000064
- Name
- Menthyl acetate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 198.306
- Monoisotopic Mass
- 198.161979948
- Chemical Formula
- C12H22O2
- IUPAC Name
- (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
- InChI Key
- XHXUANMFYXWVNG-GMUICDJXNA-N
- InChI Identifier
InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/s2
- SMILES
CC(C)[[email protected]@H]1CC[[email protected]@H](C)C[[email protected]]1OC(C)=O
- Structure
Structure for Menthyl acetate
Calculated Properties
- Solubility (ALOGPS)
- 1.88e-02 g/l
- LogS (ALOGPS)
- -4.02
- LogP (ALOGPS)
- 3.54
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 26.3
- Refractivity
- 56.59680000000001
- Polarizability
- 23.72013358516462
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.003223453074533
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 104
- PubChem
- 220674
- Chemistry Dashboard
- DTXSID7051472
- PeakForestCompound
- 000057
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000126 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000127 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000128 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000129 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006483 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006615 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006616 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006617 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006618 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007612 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007613 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007614 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007615 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008540 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008962 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP009310 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Peppermint | Herbs and Spices | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available