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
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 Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found