Tolylacrylic acid (alpha-)
Showing entry for Tolylacrylic acid (alpha-)
Identification
- PhytoHub ID
- PHUB000985
- Name
- Tolylacrylic acid (alpha-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 162.188
- Monoisotopic Mass
- 162.068079562
- Chemical Formula
- C10H10O2
- IUPAC Name
- 2-(4-methylphenyl)prop-2-enoic acid
- InChI Key
- SPMMMKHRSINRIN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6H,2H2,1H3,(H,11,12)
- SMILES
CC1=CC=C(C=C1)C(=C)C(O)=O
- Structure
Structure for Tolylacrylic acid (alpha-)
Calculated Properties
- Solubility (ALOGPS)
- 6.32e-01 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- 2.66
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 46.78470000000001
- Polarizability
- 17.360448040324464
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.381936519929073
- 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
- Terpenoids
- Class
- Monoterpenoids
- 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 |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Styrenes
- Direct Parent Name
- Styrenes
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Toluenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Styrene", "Toluene"]
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 | |||
|---|---|---|---|---|---|
| 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 | Tolylacrylic acid (alpha-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H10O2 | 162.068079562 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|