AFCDB: (E)-2-Hexenal (FDB008082)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:55 UTC

Update date

2019-08-01 18:39:34 UTC

Primary ID

FDB008082

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(E)-2-Hexenal

Description

2-Hexenal, also known as 2-hexenaldehyde or 3-propyl-acrolein, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Hexenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hexenal is a sweet, almond, and apple tasting compound. 2-Hexenal has been detected, but not quantified in, several different foods, such as sweet cherries, soy beans, black elderberries, common walnuts, and cabbages. This could make 2-hexenal a potential biomarker for the consumption of these foods. 2-Hexenal is a potentially toxic compound.

CAS Number

505-57-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Not Available

Chemical Formula

C6H10O

IUPAC name

InChI Identifier

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3

InChI Key

MBDOYVRWFFCFHM-UHFFFAOYSA-N

Isomeric SMILES

CCCC=CC=O

Average Molecular Weight

98.143

Monoisotopic Molecular Weight

98.073164942

Classification

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enal (CHEBI:19591 )
hexenal (CHEBI:19591 )
a 2-alkenal (TRANS-2-HEXENAL )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp12 43°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.43%; H 10.27%; O 16.30%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31496

CRC / DFC (Dictionary of Food Compounds) ID

DBR59-Q:DBR60-K

EAFUS ID

Not Available

Dr. Duke ID

TRANS-2-HEXENAL|TRANS-HEX-2-ENAL|(E)-2-HEXENAL|HEX-TRANS-2-ENAL

BIGG ID

Not Available

KNApSAcK ID

C00000351

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

6728-26-3

GoodScent ID

rw1013831

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Garden tomato	Expected but not quantified	Not Available	MANUAL
White cabbage	Expected but not quantified	Not Available	DUKE

Showing 1 to 2 of 2 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Show entries

Search:

Descriptor	ID	Definition	Reference
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
paramecicide			DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
prosticide			DUKE

Showing 1 to 5 of 5 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
aldehydic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0

Showing 1 to 7 of 7 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

(E)-2-Hexenal (FDB008082)

Structure for FDB008082 ((E)-2-Hexenal)