2-Hydroxymethyl-5-(1-methylethyl)phenol
Showing entry for 2-Hydroxymethyl-5-(1-methylethyl)phenol
Identification
- PhytoHub ID
- PHUB001790
- Name
- 2-Hydroxymethyl-5-(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
- 2-(hydroxymethyl)-5-(propan-2-yl)phenol
- InChI Key
- XAZMRAYQQJAAJE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,11-12H,6H2,1-2H3
- SMILES
CC(C)C1=CC=C(CO)C(O)=C1
- Structure
Structure for 2-Hydroxymethyl-5-(1-methylethyl)phenol
Calculated Properties
- Solubility (ALOGPS)
- 2.81e+00 g/l
- LogS (ALOGPS)
- -1.77
- LogP (ALOGPS)
- 2.07
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 49.04560000000001
- Polarizability
- 18.812806974393595
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9063435347935584
- pKa (strongest acidic)
- 9.994698562106699
- 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
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.0334912,1.779694626);(107.0491413,1.609750773);(123.0440559,1.322155803);(125.0597059,3.161536964);(149.0960915,41.02676009);(167.1066561,45.20785172) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (91.05422664,2.081434814);(93.06987671,2.21541046);(97.10117684,1.261690101);(105.0334912,3.821849031);(107.0491413,3.580305736);(109.0647913,3.391802188);(119.0855268,1.412111036);(121.1011768,4.898999316);(123.0440559,1.662837716);(125.0597059,1.754020189);(131.0855268,1.474980524);(137.0960915,1.530860605);(149.0960915,36.18810942);(167.1066561,15.67130272) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,2.751482608);(51.02292652,1.995064807);(55.05422664,2.392391865);(57.06987671,1.167894724);(65.03857658,3.88951761);(67.05422664,2.822217155);(79.05422664,1.589340339);(81.06987671,2.053300185);(91.05422664,4.10127365);(93.06987671,4.914799098);(95.08552677,1.75020145);(97.10117684,1.273625551);(99.1168269,1.17894362);(103.0542266,1.790540065);(105.0334912,2.023028063);(105.0698767,2.703810321);(107.0491413,1.736001835);(107.0855268,2.806980095);(117.0698767,4.484452639);(119.0855268,4.099780991);(121.0647913,1.222312356);(121.1011768,10.25190129);(131.0855268,4.228712884);(133.0647913,5.463565554);(149.0960915,7.926281173) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00328823,0.7022797878);(133.0658885,0.6296419608);(135.0815386,10.85362672);(137.0971886,0.900535448);(147.0815386,13.75736414);(165.0921032,70.26141087) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (117.0709739,1.938546152);(133.0658885,3.427703272);(135.0815386,34.43945185);(137.0971886,2.878635695);(147.0815386,14.66663474);(165.0921032,31.09419409) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,6.449434414);(43.0189383,2.053970241);(91.0553238,2.264402859);(93.03458836,4.806651984);(93.07097387,3.435406714);(105.0709739,5.580997759);(107.0866239,4.818363232);(117.0345884,2.303047468);(117.0709739,5.534426591);(119.0502384,8.796920577);(119.0866239,3.41757147);(121.0658885,3.016840403);(133.0658885,7.079784192);(135.0815386,18.02728572);(137.0971886,3.530747941) |
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-Hydroxymethyl-5-(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 |
|---|