Cuminaldehyde
precursor
Showing entry for Cuminaldehyde
Identification
- PhytoHub ID
- PHUB000038
- Name
- Cuminaldehyde
- Systematic Name
- Not Available
- Synonyms
- Cumaldehyde
- Cuminal
- CAS Number
- Not Available
- Average Mass
- 148.205
- Monoisotopic Mass
- 148.088815006
- Chemical Formula
- C10H12O
- IUPAC Name
- 4-(propan-2-yl)benzaldehyde
- InChI Key
- WTWBUQJHJGUZCY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
- SMILES
[H]C(=O)C1=CC=C(C=C1)C(C)C
- Structure
Structure for Cuminaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 1.46e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- 2.73
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 46.8328
- Polarizability
- 17.054462591504432
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.10346927497791
- 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
- 28671
- PubChem
- 326
- Chemistry Dashboard
- DTXSID9021974
- KNApSAcK
- C00003039
- MetaboLights
- MTBLC28671
- FooDB (Compounds)
- FDB008724
- PeakForestCompound
- 000033
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
- ["Benzaldehydes", "Benzoyl derivatives", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Phenylpropanes"]
- External Descriptor Annotations
- ["Cyclic monoterpenes", "a small molecule", "benzaldehydes"]
- Substituent Names
- ["Aldehyde", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP007146 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP008712 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP009603 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cumin | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cuminaldehyde | Cuminaldehyde metabolite 3 | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 | Publications | |||
| Cuminaldehyde | Cuminaldehyde metabolite 4 | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H10O4 | 194.057908802 | Publications | |||
| Cuminaldehyde | Cuminaldehyde metabolite 5 | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H14O | 150.104465071 | Publications | |||
| Cuminaldehyde | Isopropylbenzoic acid (p-) | rabbit | urine | unknown | Not Available | Not Available | Not Available | C10H12O2 | 164.083729626 | Publications | |||
| Cuminaldehyde | 1-Hydroxyisopropylbenzoic acid (p-) | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H12O3 | 180.078644246 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available