Thujan-3-ol
precursor
Showing entry for Thujan-3-ol
Identification
- PhytoHub ID
- PHUB000093
- Name
- Thujan-3-ol
- Systematic Name
- Not Available
- Synonyms
- (+)-Thujol
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-1-ol
- InChI Key
- IKXCCPWTSIENLL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3
- SMILES
CC(C)C12CC1(O)C(C)CC2
- Structure
Structure for Thujan-3-ol
Calculated Properties
- Solubility (ALOGPS)
- 8.48e-01 g/l
- LogS (ALOGPS)
- -2.26
- LogP (ALOGPS)
- 2.21
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 45.3234
- Polarizability
- 18.549586292863626
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.7353815595795278
- pKa (strongest acidic)
- 19.71746328399742
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
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
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Cyclic alcohol", "Cyclopropanol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Thujane monoterpenoid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000248 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000321 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005799 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006595 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006609 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007383 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007562 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007933 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008386 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cheese | Milk and milk products | 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