Cineol (1,8-)
precursor
Showing entry for Cineol (1,8-)
Identification
- PhytoHub ID
- PHUB000034
- Name
- Cineol (1,8-)
- Systematic Name
- Not Available
- Synonyms
- Cajeputol
- Eucalyptol
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
- InChI Key
- WEEGYLXZBRQIMU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
- SMILES
CC12CCC(CC1)C(C)(C)O2
- Structure
Structure for Cineol (1,8-)
Calculated Properties
- Solubility (ALOGPS)
- 2.25e-02 g/l
- LogS (ALOGPS)
- -3.84
- LogP (ALOGPS)
- 3.36
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 9.23
- Refractivity
- 45.8609
- Polarizability
- 18.538015531968256
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.205900916339655
- 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
- PubChem
- 2758
- Chemistry Dashboard
- DTXSID4020616
- KNApSAcK
- C00000136
- FooDB (Compounds)
- FDB014616
- PeakForestCompound
- 000029
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Oxanes
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Oxanes
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid"]
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-Q | Collected by Yilin Wang May 2020 for CannabisDB, instrument= Agilent 7890B GC, Agilent 5977A MSD | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 10V | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 25V | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cardamom | Herbs and Spices | Publications | Show | |
| Common sage | Herbs and Spices | 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 basil | 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