ContaminantDB: 3-(3,4-Dimethoxyphenyl)-2-propenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:35:40 UTC

Update Date

2016-11-09 01:17:31 UTC

Accession Number

CHEM022459

Identification

Common Name

3-(3,4-Dimethoxyphenyl)-2-propenoic acid

Class

Small Molecule

Description

A methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3-(3,4-Dimethoxyphenyl)-2-propenoate	Generator
3-(3,4-Dimethoxyphenyl)propenoic acid	MeSH
3-(3,4-Dimethoxyphenyl)propenoic acid, (e)-isomer	MeSH
oo'-Dimethylcaffeic acid	ChEMBL, HMDB
oo'-Dimethylcaffeate	Generator, HMDB
(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid	HMDB
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid	HMDB
(2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoic acid	HMDB
(e)-3',4'-Dimethoxycinnamic acid	HMDB
(e)-3,4-Dimethoxycinnamic acid	HMDB
3, 4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxy-cinnamic acid	HMDB
3,4-Dimethoxy-trans-cinnamic acid	HMDB
3,4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxycinnamic acid, 8ci	HMDB
3,4-Dimethoxycinnamic acid, predominantly trans	HMDB
3,4-Dimethoxyphenyl-2-propenoic acid	HMDB
3-(3,4-Dimethoxyphenyl)-(e)-2-propenoic acid	HMDB
3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9ci	HMDB
Caffeic acid dimethyl ether	HMDB
Dimethyl caffeic acid	HMDB
Dimethylcaffeic acid	HMDB
e)-3,4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxycinnamate	Generator

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Mass

208.211 g/mol

Monoisotopic Mass

208.074 g/mol

CAS Registry Number

14737-89-4

IUPAC Name

(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

Traditional Name

cinnamic acid,3,4-dimethoxy

SMILES

COC1=C(OC)C=C(\C=C\C(O)=O)C=C1

InChI Identifier

InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

InChI Key

HJBWJAPEBGSQPR-GQCTYLIASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methoxycinnamic acid (CHEBI:86549 )

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	0.4 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.99 m³·mol⁻¹	ChemAxon
Polarizability	21.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-00kf-3960000000-34c5d57d812515baaafb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-2490000000-78337df021d790d76264	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00kf-3960000000-34c5d57d812515baaafb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-0910000000-eeb5b1709ec7624fdb7f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-02mi-7490000000-edf5b2b209c673b4df3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-02u1-0900000000-558cee09a88e70dca346	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0pb9-0980000000-e16c634ed57b16445ae6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0900000000-c0812e599929d0f5cba2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-1900000000-622684d383a32a359a5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00lv-3900000000-f5ea19d5df85348292d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00l6-7900000000-b961cf178e856ed64712	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-2930000000-65aac7f397aedcc13f82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-02u1-0900000000-558cee09a88e70dca346	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-1900000000-1a0556432e074f5a7650	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-0930000000-2d088285911c576e4f2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0f7k-1900000000-84ea25158e7e59605f21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-9401c48c3c030e354990	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0930000000-6107890e9920f527c3ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-3e7f8074e17791ae80de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0920000000-c644e987798bdbe75ec7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0f7k-1900000000-fa87d6da133accb95d65	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00or-9100000000-fcb4ebb3a9207aad7250	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-000l-9400000000-e6ce82dffb59b45e00f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000w-2900000000-db288be2343c93680a59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0970000000-369346126e3564c55797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fu-0910000000-9e0e50d0d6030e69901a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-071i-3900000000-5205ddde3fd807f95586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-64b73c7fb097501a5bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0950000000-9e26b1adf0ca2a461f0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r5-1900000000-99c1208279666ccbed09	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

FooDB ID

Phenol Explorer ID

KNApSAcK ID

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

626174

ChEBI ID

86549

PubChem Compound ID

717531

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.

3-(3,4-Dimethoxyphenyl)-2-propenoic acid (CHEM022459)

Structure for CHEM022459: 3-(3,4-Dimethoxyphenyl)-2-propenoic acid