2-Hydroxymethyl-4-(1-methylethyl)benzoic acid
Showing entry for 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid
Identification
- PhytoHub ID
- PHUB001792
- Name
- 2-Hydroxymethyl-4-(1-methylethyl)benzoic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 180.203
- Monoisotopic Mass
- 180.078644246
- Chemical Formula
- C10H12O3
- IUPAC Name
- 2-hydroxy-4-(propan-2-yl)benzoic acid
- InChI Key
- QHKBRMHTGGMYFC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13)
- SMILES
CC(C)C1=CC=C(C(O)=O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.58e-01 g/l
- LogS (ALOGPS)
- -2.44
- LogP (ALOGPS)
- 3.18
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 49.48590000000001
- Polarizability
- 18.936535737179597
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.289865130752812
- pKa (strongest acidic)
- 2.9585638002169423
- 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 | |
---|---|---|---|---|
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", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes", "Salicylic acids", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]
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 | |||
---|---|---|---|---|---|
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-4-(1-methylethyl)benzoic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available