Pinene-beta
precursor
Showing entry for Pinene-beta
Identification
- PhytoHub ID
- PHUB000080
- Name
- Pinene-beta
- Systematic Name
- Not Available
- Synonyms
- Nopinene
- CAS Number
- Not Available
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
- InChI Key
- WTARULDDTDQWMU-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
- SMILES
CC1(C)C2CC1C(=C)CC2
- Structure
Structure for Pinene-beta
Calculated Properties
- Solubility (ALOGPS)
- 6.37e-02 g/l
- LogS (ALOGPS)
- -3.33
- LogP (ALOGPS)
- 3.94
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 43.6498
- Polarizability
- 17.13472656716404
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 50025
- PubChem
- 14896
- Chemistry Dashboard
- DTXSID7027049
- MetaboLights
- MTBLC50025
- FooDB (Compounds)
- FDB015464
- PeakForestCompound
- 000073
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000246 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP004717 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005734 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007118 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007567 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011073 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common sage | Herbs and Spices | Publications | Show | |
| Cumin | Herbs and Spices | Publications | Show | |
| Fennel | Herbs and Spices | Publications | Show | |
| Ginger | Herbs and Spices | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Nutmeg | Herbs and Spices | Publications | Show | |
| Pepper | Herbs and Spices | Publications | Show | |
| Peppermint | Herbs and Spices | Publications | Show | |
| Rosemary | 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 Metabolism
No data on inter-individual variations available