ContaminantDB: ALPHA-AMYLCINNAMYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:07 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004721

Identification

Common Name

ALPHA-AMYLCINNAMYL ACETATE

Class

Small Molecule

Description

alpha-Amylcinnamyl acetate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Amylcinnamyl acetate	Generator
a-Amylcinnamyl acetic acid	Generator
alpha-Amylcinnamyl acetic acid	Generator
Α-amylcinnamyl acetate	Generator
Α-amylcinnamyl acetic acid	Generator
(2Z)-2-Pentyl-3-phenyl-2-propenyl acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, 1-acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate (8ci)	HMDB
2-(Phenylmethylene)-1-heptanol acetate	HMDB
2-(Phenylmethylene)-1-heptyl acetate	HMDB
2-(Phenylmethylene)heptyl acetate	HMDB
2-Benzylidene-1-heptanol acetate	HMDB
2-Benzylidene-1-heptyl acetate	HMDB
alpha-Amyl-beta-phenylacryl acetate	HMDB
alpha-N-Amyl cinnamyl acetate	HMDB
alpha-N-Amyl-beta-phenylacryl acetate	HMDB
alpha-Pentyl cinnamyl acetate	HMDB
alpha-Pentylcinnamyl acetate	HMDB
Amyl cinnamic acetate	HMDB
Cinnamyl alcohol, alpha-pentyl-, acetate	HMDB
FEMA 2064	HMDB
(2Z)-2-(Phenylmethylidene)heptyl acetic acid	Generator

Chemical Formula

C₁₆H₂₂O₂

Average Molecular Mass

246.345 g/mol

Monoisotopic Mass

246.162 g/mol

CAS Registry Number

7493-78-9

IUPAC Name

(2Z)-2-(phenylmethylidene)heptyl acetate

Traditional Name

(2Z)-2-(phenylmethylidene)heptyl acetate

SMILES

CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-

InChI Key

CMJSVJIGLBDCME-VBKFSLOCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
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

Not Available

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	0.0028 g/L	ALOGPS
logP	4.94	ALOGPS
logP	4.28	ChemAxon
logS	-5	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	8	ChemAxon
Refractivity	75.03 m³·mol⁻¹	ChemAxon
Polarizability	29.54 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-fbf48ebdd44e8ba6da2e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-3890000000-99858d5e1889476f6350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-7910000000-50b2ff7915da83ef250f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-979dc80f98f5f6b042f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3090000000-718d2f4ae8e6a4cc11e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-9250000000-bc46b9b0ddfa7c880d1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9310000000-fe9fbf40ae595b8f1310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-0950000000-48e940a6e45d5e8db938	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ko-4900000000-1967f087529a3394aa0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6900000000-2687ccf51ba88b04ec4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9440000000-2c4e021725ac092e4b54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-1074fe4d982f62b4722d	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

HMDB0036207

FooDB ID

FDB015065

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

Not Available

Chemspider ID

4522166

ChEBI ID

172486

PubChem Compound ID

5371723

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

ALPHA-AMYLCINNAMYL ACETATE (CHEM004721)

Structure for CHEM004721: ALPHA-AMYLCINNAMYL ACETATE