2-(4-Methylphenyl)propanoic acid
Showing entry for 2-(4-Methylphenyl)propanoic acid
Identification
- PhytoHub ID
- PHUB000982
- Name
- 2-(4-Methylphenyl)propanoic acid
- Systematic Name
- p-mentha-1,3,5-trien-10-oic acid
- Synonyms
- Tolylpropionic acid (alpha-,p-)
- CAS Number
- Not Available
- Average Mass
- 164.204
- Monoisotopic Mass
- 164.083729626
- Chemical Formula
- C10H12O2
- IUPAC Name
- 2-(4-methylphenyl)propanoic acid
- InChI Key
- XLPDVYGDNRIQFV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
- SMILES
CC(C(O)=O)C1=CC=C(C)C=C1
- Structure
Structure for 2-(4-Methylphenyl)propanoic acid
Calculated Properties
- Solubility (ALOGPS)
- 8.50e-01 g/l
- LogS (ALOGPS)
- -2.29
- LogP (ALOGPS)
- 2.46
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 46.981300000000005
- Polarizability
- 17.921832705931852
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.71010622275275
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
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 | |
|---|---|---|---|---|
| Cymene-p | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cymene-p | Common thyme | Herbs and Spices | Publications | Show | |
| Cymene-p | Grape wine | Beverages, Alcoholic | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cymene-p | 2-(4-Methylphenyl)propanoic acid | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O2 | 164.083729626 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|