1,4-cineole
precursor
Showing entry for 1,4-cineole
Identification
- PhytoHub ID
- PHUB001797
- Name
- 1,4-cineole
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
- InChI Key
- RFFOTVCVTJUTAD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
- SMILES
CC(C)C12CCC(C)(CC1)O2
- Structure
Structure for 1,4-cineole
Calculated Properties
- Solubility (ALOGPS)
- 5.76e-02 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 2.31
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 9.23
- Refractivity
- 45.7069
- Polarizability
- 18.885979647262147
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.20967657347654
- 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
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- acyclic
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
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Oxacyclic compounds", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "monoterpenoid"]
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-menthane monoterpenoid", "Tetrahydrofuran"]
Spectra from Phytohub
Food Sources
No food source information available
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