ContaminantDB: CINNAMYL ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:21 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005124

Identification

Common Name

CINNAMYL ACETATE

Class

Small Molecule

Description

An acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Acetoxy-3-phenyl-2-propene	ChEBI
1-Phenyl-3-acetoxyprop-1-ene	ChEBI
3-Phenyl-2-propen-1-ol acetate	ChEBI
3-Phenyl-2-propen-1-yl acetate	ChEBI
3-Phenyl-2-propenyl acetate	ChEBI
3-Phenylallyl acetate	ChEBI
Acetic acid cinnamyl ester	ChEBI
gamma-Phenylallyl acetate	ChEBI
PHCH=CHCH2oac	ChEBI
3-Phenyl-2-propen-1-ol acetic acid	Generator
3-Phenyl-2-propen-1-yl acetic acid	Generator
3-Phenyl-2-propenyl acetic acid	Generator
3-Phenylallyl acetic acid	Generator
Acetate cinnamyl ester	Generator
g-Phenylallyl acetate	Generator
g-Phenylallyl acetic acid	Generator
gamma-Phenylallyl acetic acid	Generator
Γ-phenylallyl acetate	Generator
Γ-phenylallyl acetic acid	Generator
Cinnamyl acetic acid	Generator
3-Phenylprop-2-en-1-yl acetic acid	Generator

Chemical Formula

C₁₁H₁₂O₂

Average Molecular Mass

176.215 g/mol

Monoisotopic Mass

176.084 g/mol

CAS Registry Number

103-54-8

IUPAC Name

3-phenylprop-2-en-1-yl acetate

Traditional Name

3-phenyl-2-propenyl acetate

SMILES

CC(=O)OCC=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3

InChI Key

WJSDHUCWMSHDCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:31402 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.26	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.34 m³·mol⁻¹	ChemAxon
Polarizability	19.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-2900000000-e7d60440d583e7bb503b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-79541ad72b3777e12eed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9400000000-85f63489cc788ddb7483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4900000000-30108ba537ddb93c428a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-34e5e41e36398134b9d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-2c679df5eba77864f519	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Cinnamyl acetate

Chemspider ID

Not Available

ChEBI ID

31402

PubChem Compound ID

7660

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15237942

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18031892

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23586860

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9628024

CINNAMYL ACETATE (CHEM005124)

Structure for CHEM005124: CINNAMYL ACETATE