5-hydroxymethyl-2-(1-methylethyl)phenol
Showing entry for 5-hydroxymethyl-2-(1-methylethyl)phenol
Identification
- PhytoHub ID
- PHUB001827
- Name
- 5-hydroxymethyl-2-(1-methylethyl)phenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 166.22
- Monoisotopic Mass
- 166.099379691
- Chemical Formula
- C10H14O2
- IUPAC Name
- 5-(hydroxymethyl)-2-(propan-2-yl)phenol
- InChI Key
- UNNQYEJIPIBHFS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3
- SMILES
CC(C)C1=C(O)C=C(CO)C=C1
- Structure
Structure for 5-hydroxymethyl-2-(1-methylethyl)phenol
Calculated Properties
- Solubility (ALOGPS)
- 3.37e+00 g/l
- LogS (ALOGPS)
- -1.69
- LogP (ALOGPS)
- 2.01
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 49.04560000000001
- Polarizability
- 18.800238603675876
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8042763341605523
- pKa (strongest acidic)
- 9.855097665582642
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Thymol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
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", "Aromatic alcohols", "Benzyl alcohols", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Phenylpropanes", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzyl alcohol", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Primary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Thymol | Common oregano | Herbs and Spices | Publications | Show | |
| Thymol | Common thyme | Herbs and Spices | Publications | Show | |
| Thymol | Nigella (Nigella sativa) | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Thymol | 5-hydroxymethyl-2-(1-methylethyl)phenol | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|