ContaminantDB: trans-2-Methoxycinnamaldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:06:40 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019423

Identification

Common Name

trans-2-Methoxycinnamaldehyde

Class

Small Molecule

Description

Cassiastearoptene is found in ceylan cinnamon. Cassiastearoptene is a flavouring ingredient. It is isolated from oils of Cinnamomum cassia (Chinese cinnamon).

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Methoxy cinnamaldehyde	HMDB
2-Methoxycinnamaldehyde	HMDB
Ortho-methoxycinnamaldehyde	HMDB
(2E)-3-(2-Methoxyphenyl)-2-propenal	HMDB
(2E)-3-(2-Methoxyphenyl)acrylaldehyde	HMDB
2'-Methoxycinnamaldehyde	HMDB
2-Methoxycinnamic aldehyde	HMDB
3-(2-Methoxyphenyl)-(2E)-2-propenal	HMDB
3-(2-Methoxyphenyl)-2-propenal	HMDB
3-O-Methoxyphenyl-2-propenal	HMDB
beta -(O-Methoxyphenyl)acrolein	HMDB
beta-(O-Methoxyphenyl)acrolein	HMDB
beta-O-Methoxyphenyl acrolein	HMDB
FEMA 3181	HMDB
O-Methoxy cinnamaldehyde	HMDB
O-Methoxy-cinnamaldehyde	HMDB
O-Methoxycinnamaldehyde	HMDB
O-Methoxycinnamic aldehyde	HMDB
O-Methoxycinnamicaldehyde crystals	HMDB
Ortho methoxy cinnamic aldehyde	HMDB

Chemical Formula

C₁₀H₁₀O₂

Average Molecular Mass

162.185 g/mol

Monoisotopic Mass

162.068 g/mol

CAS Registry Number

60125-24-8

IUPAC Name

(2E)-3-(2-methoxyphenyl)prop-2-enal

Traditional Name

2-methoxycinnamaldehyde

SMILES

COC1=CC=CC=C1\C=C\C=O

InChI Identifier

InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+

InChI Key

KKVZAVRSVHUSPL-GQCTYLIASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamaldehydes

Sub Class

Not Available

Direct Parent

Cinnamaldehydes

Alternative Parents

Substituents

Cinnamaldehyde
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated aldehyde
Enal
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
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	0.31 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.6 m³·mol⁻¹	ChemAxon
Polarizability	17.3 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	splash10-01qa-1900000000-8508eb6248a8f57ca01c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-52506ece250029d5351c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9700000000-d250975ccdf4238f30ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9700000000-35b2c091a6214765b9a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-40b400385380895e9d13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-a36b2304fe64c734586c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0ar3-9300000000-97049c544a4c49449493	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-fc5a3f4a1d664a5a131f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-8b301d0d5e802f2c13a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-9700000000-3f05ecf47d74a4b99952	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-39bb9ef0bbee6b971091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-5cb79e9a7a2a7bbf1470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-8900000000-37625feea23b55a3eee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dr-0900000000-dcc34ee6fa987387a4ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-1900000000-25ce2e92f6e3823af30b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pi-9500000000-79915ca1035f83f9f1ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-0900000000-1cf86287825bd1776a14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gc0-1900000000-22443fcca92dd5d8e5fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-5e825c9d81fed519af99	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

HMDB0033830

FooDB ID

FDB004883

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053962

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

556589

ChEBI ID

Not Available

PubChem Compound ID

641298

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.

trans-2-Methoxycinnamaldehyde (CHEM019423)

Structure for CHEM019423: trans-2-Methoxycinnamaldehyde