precursor

Showing entry for Cinnamyl acetate

Identification

PhytoHub ID
PHUB002730
Name
Cinnamyl acetate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
21040-45-9, 103-54-8
Average Mass
176.215
Monoisotopic Mass
176.083729626
Chemical Formula
C11H12O2
IUPAC Name
3-phenylprop-2-en-1-yl acetate
InChI Key
WJSDHUCWMSHDCR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
SMILES
CC(=O)OCC=CC1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.40e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
2.92
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
26.3
Refractivity
52.34400000000001
Polarizability
19.65889686569241
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.004438223439601
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CinnamonHerbs and Spices PublicationsShow

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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