Cymene-p
precursor
Showing entry for Cymene-p
Identification
- PhytoHub ID
- PHUB000039
- Name
- Cymene-p
- Systematic Name
- Not Available
- Synonyms
- Cymene
- Dolcymen
- Isopropyltoluene
- CAS Number
- Not Available
- Average Mass
- 134.222
- Monoisotopic Mass
- 134.109550451
- Chemical Formula
- C10H14
- IUPAC Name
- 1-methyl-4-(propan-2-yl)benzene
- InChI Key
- HFPZCAJZSCWRBC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
- SMILES
CC(C)C1=CC=C(C)C=C1
- Structure
Structure for Cymene-p
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-02 g/l
- LogS (ALOGPS)
- -3.90
- LogP (ALOGPS)
- 4.17
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 45.29
- Polarizability
- 17.000334634237753
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 28768
- PubChem
- 7463
- Chemistry Dashboard
- DTXSID3026645
- KNApSAcK
- C00003040
- MetaboLights
- MTBLC28768
- FooDB (Compounds)
- FDB017358
- PeakForestCompound
- 000034
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
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
- ["Aromatic hydrocarbons", "Cumenes", "Monocyclic monoterpenoids", "Phenylpropanes", "Toluenes", "Unsaturated hydrocarbons"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene", "toluenes"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Aromatic hydrocarbon", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "P-cymene", "Phenylpropane", "Toluene", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | instrument=HITACHI RMU-6M | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80B | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80 | positive | Not Available | View Spectrum | |
| GC-MS | CI-B | instrument=FINNIGAN-MAT 4500 | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI RMU-6M | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80B | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80 | positive | Not Available | View Spectrum | |
| GC-MS | CI-B | instrument=FINNIGAN-MAT 4500 | positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common thyme | Herbs and Spices | Publications | Show | |
| 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 | Cymen-9-ol (p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H14O | 150.104465071 | Publications | |||
| Cymene-p | Tolylpropionic acid (alpha-,p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O2 | 164.083729626 | Publications | |||
| Cymene-p | Cymen-8-ol (p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H14O | 150.104465071 | Publications | |||
| Cymene-p | Tolyl-alpha-hydroxylpropionic acid (alpha-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 | Publications | |||
| Cymene-p | Tolylacrylic acid (alpha-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H10O2 | 162.068079562 | Publications | |||
| Cymene-p | Isopropylbenzoic acid (p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O2 | 164.083729626 | Publications | |||
| Cymene-p | 1-Hydroxyisopropylbenzoic acid (p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|