3-hydroxy-4-(1-methylethyl)benzoic acid
Showing entry for 3-hydroxy-4-(1-methylethyl)benzoic acid
Identification
- PhytoHub ID
- PHUB001828
- Name
- 3-hydroxy-4-(1-methylethyl)benzoic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 180.203
- Monoisotopic Mass
- 180.078644246
- Chemical Formula
- C10H12O3
- IUPAC Name
- 3-hydroxy-4-isopropylbenzoic acid
- InChI Key
- GBNCQQKBWZJIGX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)
- SMILES
CC(C)C1=CC=C(C=C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.69e-01 g/l
- LogS (ALOGPS)
- -2.32
- LogP (ALOGPS)
- 2.58
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 49.4859
- Polarizability
- 18.90854286432525
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.760279944875426
- pKa (strongest acidic)
- 4.033829342914916
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Thymol | Terpenoids | Monoterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | 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 |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Thymol | 3-hydroxy-4-(1-methylethyl)benzoic acid | Not Available | Not Available | C10H12O3 | 180.078644246 |
3-hydroxy-4-(1-methylethyl)benzoic acid