2-(-3-Hydroxy-4-methylphenyl)propan-2-ol
Showing entry for 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol
Identification
- PhytoHub ID
- PHUB001788
- Name
- 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol
- 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-(2-hydroxypropan-2-yl)-2-methylphenol
- InChI Key
- YZZAPGQHAYCEDP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3
- SMILES
CC1=CC=C(C=C1O)C(C)(C)O
- Structure
Structure for 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol
Calculated Properties
- Solubility (ALOGPS)
- 7.69e+00 g/l
- LogS (ALOGPS)
- -1.33
- LogP (ALOGPS)
- 1.95
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 48.953
- Polarizability
- 18.633508051659653
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9794597950466466
- pKa (strongest acidic)
- 9.708431195174487
- 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
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Carvacrol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenylpropanes
- Direct Parent Name
- Phenylpropanes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aromatic alcohols", "Hydrocarbon derivatives", "Ortho cresols", "Tertiary alcohols", "Toluenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylpropane", "Tertiary alcohol", "Toluene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0491413,3.701659532);(109.0647913,6.69574965);(133.0647913,0.7789619199);(149.0960915,43.77507848);(151.075356,0.8427474602);(167.1066561,38.02361567) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (79.05422664,1.375432374);(81.06987671,1.876511174);(91.05422664,2.15414305);(105.0334912,1.481898361);(107.0491413,8.215934379);(109.0647913,20.8594324);(121.1011768,1.456613841);(149.0960915,26.36363415);(167.1066561,16.36647538) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.950715391);(49.00727645,3.445577623);(51.02292652,4.624537168);(53.03857658,3.134006182);(55.05422664,3.201061612);(77.03857658,2.213147019);(79.05422664,3.82097927);(81.06987671,1.715660825);(91.05422664,3.052714306);(93.06987671,2.066606804);(103.0542266,2.435770103);(107.0491413,1.870295763);(107.0855268,2.248617923);(109.0647913,2.667587944);(117.0698767,2.462541226);(119.0855268,3.47873337);(121.0647913,2.092186882);(121.1011768,8.045793546);(123.0804414,2.507876558);(131.0855268,5.220231239);(133.0647913,10.40139464);(149.0960915,7.946608113) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (107.0502384,3.216683413);(119.0866239,0.2414997595);(137.0971886,0.5659411585);(147.0815386,13.93451427);(149.0608031,0.4599618914);(165.0921032,80.12840676) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (105.0345884,1.311549212);(107.0502384,25.16985129);(119.0866239,1.399753897);(137.0971886,2.167304463);(147.0815386,18.99907765);(165.0921032,43.66020181) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.02402368,2.09839002);(41.00328823,2.513196253);(51.02402368,2.359672313);(53.03967374,1.791291375);(77.03967374,3.543752904);(79.0553238,3.215981234);(81.03458836,1.536316901);(83.05023842,2.339013837);(105.0345884,3.385935739);(107.0502384,26.12777639);(109.0658885,1.771911896);(119.0866239,1.718146905);(121.0658885,2.702594895);(123.0815386,1.563029091);(133.0658885,2.290319955);(135.0815386,2.135058892);(137.0971886,3.916213429);(147.0815386,2.576342311);(149.0608031,4.677503972);(165.0921032,7.955491468) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Carvacrol | Common oregano | Herbs and Spices | Publications | Show | |
| Carvacrol | Common thyme | Herbs and Spices | Publications | Show | |
| Carvacrol | Hop marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Nigella (Nigella sativa) | Herbs and Spices | Publications | Show | |
| Carvacrol | Summer savory | Herbs and Spices | Publications | Show | |
| Carvacrol | Sweet marjoram | Herbs and Spices | Publications | Show | |
| Carvacrol | Thyme (Thymus capitatus ) | Herbs and Spices | Publications | Show | |
| Carvacrol | Winter savory | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carvacrol | 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol | 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 |
|---|