Perillyl aldehyde
precursor
Showing entry for Perillyl aldehyde
Identification
- PhytoHub ID
- PHUB000076
- Name
- Perillyl aldehyde
- Systematic Name
- Not Available
- Synonyms
- Perillaldehyde
- CAS Number
- Not Available
- Average Mass
- 150.221
- Monoisotopic Mass
- 150.104465071
- Chemical Formula
- C10H14O
- IUPAC Name
- 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
- InChI Key
- RUMOYJJNUMEFDD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
- SMILES
[H]C(=O)C1=CCC(CC1)C(C)=C
- Structure
Structure for Perillyl aldehyde
Calculated Properties
- Solubility (ALOGPS)
- 5.81e-01 g/l
- LogS (ALOGPS)
- -2.41
- LogP (ALOGPS)
- 2.97
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 47.272099999999995
- Polarizability
- 17.622920331959506
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.326978487493531
- 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
- 15421
- PubChem
- 16441
- Chemistry Dashboard
- DTXSID6051855
- MetaboLights
- MTBLC15421
- PeakForestCompound
- 000069
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found