Showing Compound (E)-4-Hexenal (FDB011613)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:44 UTC

Update date

2018-05-28 23:31:06 UTC

Primary ID

FDB011613

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(E)-4-Hexenal

Description

(E)-4-Hexenal 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 (E)-4-Hexenal is a green and vegetable tasting compound. Based on a literature review a significant number of articles have been published on (E)-4-Hexenal.

CAS Number

25166-87-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-Carbomethyoxyuracil	HMDB
6-Methylcarboxyuracil	HMDB
Methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate	HMDB
Methyl 2,6-dihydroxy-4-pyrimidinecarboxylate	HMDB
methyl 2,6-dihydroxy-4-pyrimidinecarboxylate	biospider
Methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate	HMDB
methyl 2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate	biospider
Methyl orotate	HMDB
Methylorotate	HMDB
Orotic acid methyl ester	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.44 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.29	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	15.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.26 m³·mol⁻¹	ChemAxon
Polarizability	11.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10O

IUPAC name

(4Z)-hex-4-enal

InChI Identifier

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2-

InChI Key

DPCMFIRORYQTCL-IHWYPQMZSA-N

Isomeric SMILES

C\C=C/CCC=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
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp20 37°	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

Type	Description	Splash Key	View
Predicted GC-MS	(E)-4-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-d8372136799f80092ef0	Spectrum
Predicted GC-MS	(E)-4-Hexenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-88dfa01c760d56a75e5a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-dd2236266dd0dd179ea1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-2b15989e64c8e7b86ecd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-ba9b57c82eeed12b2387	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-ff3643add53b1fe7eb6f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-47cda3e1e4f8a91b3be9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lu-9000000000-ae06a23f24f715936417	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apr-9000000000-a85cfec2213b0a24f610	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-de5ea880fd11b5b68bb3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-21c5ae8d52f2e0f4cd33	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-55dae204912117a01093	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e44e5165989f513b11f6	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9269689

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11094547

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33549

CRC / DFC (Dictionary of Food Compounds) ID

GRT90-S:GRT91-T

EAFUS ID

1637

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1135351

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference