Cinnamyl acetate
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
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
Name | Group | |||
---|---|---|---|---|
Cinnamon | Herbs and Spices | Publications | Show |
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