ContaminantDB: 2-METHYL-3-(2-FURYL)ACROLEIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:25 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006491

Identification

Common Name

2-METHYL-3-(2-FURYL)ACROLEIN

Class

Small Molecule

Description

alpha-Methyl-2-furanacrolein is found in fats and oils. alpha-Methyl-2-furanacrolein is a flavouring ingredient. alpha-Methyl-2-furanacrolein is a constituent of roasted sesame seed oil.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Methyl-2-furanacrolein	Generator
Α-methyl-2-furanacrolein	Generator
2-Furfurylidenepropionaldehyde	HMDB
2-Methyl-3-(2-furyl)-2-propenal	HMDB
2-Methyl-3-(2-furyl)acrolein	HMDB
2-Methyl-3-(2-furyl)propenal	HMDB
2-Methyl-3-furanacrolein	HMDB
2-Methyl-3-furylacrolein	HMDB
3-(2-Furanyl)-2-methyl-2-propenal	HMDB
3-(2-Furyl)methacrylaldehyde	HMDB
a-Methyl-2-furanacrolein, 8ci	HMDB
alpha-Methyl-beta-(2-furyl)acrolein	HMDB
alpha-Methylfurylacrolein	HMDB
FEMA 2704	HMDB
Furfurylidene-2-propanal	HMDB
Furfurylidine-2-propanal	HMDB

Chemical Formula

C₈H₈O₂

Average Molecular Mass

136.148 g/mol

Monoisotopic Mass

136.052 g/mol

CAS Registry Number

874-66-8

IUPAC Name

(2E)-3-(furan-2-yl)-2-methylprop-2-enal

Traditional Name

(2E)-3-(furan-2-yl)-2-methylprop-2-enal

SMILES

C\C(C=O)=C/C1=CC=CO1

InChI Identifier

InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+

InChI Key

ZNBXZUKDRRRQJK-FNORWQNLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Enal
Alpha,beta-unsaturated aldehyde
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.3 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.43	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.88 m³·mol⁻¹	ChemAxon
Polarizability	14.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0a5i-9600000000-3fe1c84f0c39517220cc	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	splash10-000i-0900000000-b61436d7e8a39f301a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-4900000000-d9b77e393b42c10c3681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-bfcb64bb8fbd9c76e616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-9799933631d9734b6a31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-ac737a6d04b31ebf3044	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-9400000000-3f441d0502e9636e04af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-f174f101b55de91f4738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-1e1ae4a616a0bef979ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-d1c44819cdb5029980c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9600000000-4f63115ad5f157a291c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-9300000000-184c627e77463050ebce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-84fe7fc41ae763bb5f89	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0038176

FooDB ID

FDB017415

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

4844882

ChEBI ID

Not Available

PubChem Compound ID

6210220

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.

2-METHYL-3-(2-FURYL)ACROLEIN (CHEM006491)

Structure for CHEM006491: 2-METHYL-3-(2-FURYL)ACROLEIN