Thymol
precursor
Showing entry for Thymol
Identification
- PhytoHub ID
- PHUB000096
- Name
- Thymol
- Systematic Name
- Not Available
- Synonyms
- 3-p-cymenol
- Timol
- CAS Number
- Not Available
- Average Mass
- 150.221
- Monoisotopic Mass
- 150.104465071
- Chemical Formula
- C10H14O
- IUPAC Name
- 5-methyl-2-(propan-2-yl)phenol
- InChI Key
- MGSRCZKZVOBKFT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
- SMILES
CC(C)C1=C(O)C=C(C)C=C1
- Structure
Structure for Thymol
Calculated Properties
- Solubility (ALOGPS)
- 6.43e-01 g/l
- LogS (ALOGPS)
- -2.37
- LogP (ALOGPS)
- 3.16
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 20.23
- Refractivity
- 47.270900000000005
- Polarizability
- 17.839609246484677
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.231344648281414
- pKa (strongest acidic)
- 10.592932954134925
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 27607
- PubChem
- 6989
- Chemistry Dashboard
- DTXSID6034972
- KNApSAcK
- C00000155
- MetaboLights
- MTBLC27607
- Phenol-Explorer
- 671
- PeakForestCompound
- 000089
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
- Aromatic monoterpenoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Phenylpropanes", "Toluenes"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "Menthane monoterpenoids", "monoterpenoid", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found