Phellandrene-alpha
precursor
Showing entry for Phellandrene-alpha
Identification
- PhytoHub ID
- PHUB000077
- Name
- Phellandrene-alpha
- Systematic Name
- Not Available
- Synonyms
- p-Mentha-1,5-diene
- CAS Number
- Not Available
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
- InChI Key
- OGLDWXZKYODSOB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
- SMILES
CC(C)C1CC=C(C)C=C1
- Structure
Structure for Phellandrene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.33e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- 4.29
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 47.819399999999995
- Polarizability
- 17.129949625928795
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 50035
- PubChem
- 7460
- Chemistry Dashboard
- DTXSID4047593
- MetaboLights
- MTBLC50035
- PeakForestCompound
- 000070
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Menthane monoterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["a sesquiterpenoid", "phellandrene"]
- Substituent Names
- ["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP004717 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007116 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007397 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011073 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Dill | Herbs and Spices | Publications | Show | |
| Peppermint | Herbs and Spices | Publications | Show | |
| Sweet bay | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available