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
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0491413,0.9116144918);(125.0597059,1.521640378);(135.0804414,1.676462064);(137.0960915,0.9585113057);(149.0960915,42.89888139);(167.1066561,45.35720688) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,1.340755649);(43.05422664,2.131304062);(65.03857658,1.203310641);(107.0491413,5.010709616);(109.0647913,4.497641763);(121.1011768,2.114509597);(123.0440559,1.955302655);(125.0597059,2.579536787);(131.0855268,1.657394972);(133.0647913,1.335772793);(135.0804414,1.701965491);(137.0960915,1.830286274);(139.1117415,1.175508486);(149.0960915,38.54303914);(167.1066561,13.86184017) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.411532827);(41.03857658,1.375620232);(49.00727645,2.343538112);(51.02292652,3.652775685);(55.05422664,1.997979165);(57.06987671,1.339343485);(65.03857658,3.720596652);(67.05422664,3.282115281);(69.0334912,1.325422983);(79.01784114,1.10326019);(79.05422664,1.884237159);(81.06987671,1.506921954);(83.08552677,1.126029955);(103.0542266,2.293522579);(105.0698767,4.413664944);(107.0855268,5.247578614);(109.0647913,1.288784319);(117.0698767,1.382980269);(119.0855268,4.938936678);(121.0647913,1.765668913);(121.1011768,9.844274738);(123.0804414,1.579890174);(131.0855268,4.742150992);(133.0647913,6.994148632);(149.0960915,9.151778665);(151.075356,1.066005317) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (117.0709739,0.2700839877);(133.0658885,0.4253157418);(135.0815386,11.83573777);(137.0971886,0.8282732612);(147.0815386,13.86428759);(165.0921032,70.81741289) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (117.0709739,1.555939701);(133.0658885,2.032601532);(135.0815386,28.56667872);(137.0971886,2.251117692);(147.0815386,16.53515485);(165.0921032,36.70729991) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0189383,1.427342375);(67.0553238,1.756378125);(81.07097387,3.058466557);(93.03458836,6.129880816);(103.0553238,1.357737753);(105.0345884,1.302696577);(105.0709739,4.288623911);(107.0502384,1.448362691);(107.0866239,3.602811406);(109.0658885,3.208307365);(117.0709739,5.185976756);(119.0502384,7.516449525);(119.0866239,2.234068057);(121.0658885,4.170744682);(123.0815386,1.469646623);(133.0658885,3.888324195);(135.0815386,19.03177538);(137.0971886,3.137276331);(147.0815386,2.809079774);(149.0608031,1.368602276);(165.0921032,2.831250361) |
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 |
|---|