Identification

PhytoHub ID
PHUB001673
Name
Cinnamaldehyde
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
132.162
Monoisotopic Mass
132.057514878
Chemical Formula
C9H8O
IUPAC Name
(2E)-3-phenylprop-2-enal
InChI Key
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
InChI Identifier
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
SMILES
O=C\C=C\C1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.09e-01 g/l
LogS (ALOGPS)
-2.51
LogP (ALOGPS)
2.00
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
42.1345
Polarizability
14.476668749694724
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.439447314621728
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

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamaldehydes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Cinnamaldehydes
Alternative Parent Names
["Aldehydes", "Enals", "Hydrocarbon derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations
["Monolignols", "cinnamaldehydes"]
Substituent Names
["Aldehyde", "Alpha,beta-unsaturated aldehyde", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Cinnamaldehyde", "Enal", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Styrene"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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