Showing Compound 4,5-Epoxy-2-decenal (FDB013738)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:53 UTC

Update date

2019-11-26 03:08:58 UTC

Primary ID

FDB013738

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,5-Epoxy-2-decenal

Description

trans-4,5-epoxy-2(E)-decenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. trans-4,5-epoxy-2(E)-decenal is an aldehydic, citrus, and green tasting compound. trans-4,5-epoxy-2(E)-decenal has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and tortilla chip. This could make trans-4,5-epoxy-2(e)-decenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-4,5-epoxy-2(E)-decenal.

CAS Number

134454-31-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(E)-2-Decenal, 4,5-epoxy	biospider
(E)-4,5-Epoxy-(E)-2-decenal	biospider
(E)-4,5-epoxydec-2-enal	biospider
1,4-Bis(2-methylbenzoyl)piperazine	biospider
2-Decenal, (E)-, 4,5-(E)-epoxy	biospider
3-(3-Pentyloxiranyl)-2-propenal, 9CI	db_source
4,5-EDE	HMDB
4,5-Epoxy-(E)-dec-2-enal	biospider
4,5-Epoxy-2(e)-decenal	HMDB
4,5-Epoxy-2-decenal	HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.28	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.01 m³·mol⁻¹	ChemAxon
Polarizability	19.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H16O2

IUPAC name

(2E)-3-(3-pentyloxiran-2-yl)prop-2-enal

InChI Identifier

InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+

InChI Key

HIOMEXREAUSUBP-FNORWQNLSA-N

Isomeric SMILES

CCCCCC1OC1\C=C\C=O

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

Classification

Description

Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enals

Alternative Parents

Substituents

Enal
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Poaceae

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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 71.39%; H 9.59%; O 19.02%	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	4,5-Epoxy-2-decenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-066r-9100000000-edfc10da5e5b4c3e41ef	Spectrum
Predicted GC-MS	4,5-Epoxy-2-decenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4,5-Epoxy-2-decenal, 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	splash10-014i-2900000000-c80bd42d8bb1ccbe7bf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00m0-9200000000-51193039508e0a0926c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0fb2d44d44658556af00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2900000000-66a800172aa2b8cc760b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-4387c048b539b31a8831	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-57e5fbfbb07b8dd64dee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0avl-9200000000-88b28388f33e703d52d7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053f-9000000000-05feffc6b5294b36be52	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-ccb1dfd717c58b7912f6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0900000000-c1ca78adff348fdd9eb1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-8900000000-75f0f1ef34881748471a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-3a283988ba5d7940ccb0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509321

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352429

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13105

CRC / DFC (Dictionary of Food Compounds) ID

KCX32-N:JGO54-T

EAFUS ID

1109

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

134454-31-2

GoodScent ID

rw1552541

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
aldehydic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus	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.
metal	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
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.