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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-2900000000-e7d60440d583e7bb503b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-79541ad72b3777e12eed2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-85f63489cc788ddb74832016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4900000000-30108ba537ddb93c428a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-34e5e41e36398134b9d42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-2c679df5eba77864f5192016-08-03View Spectrum

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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