Showing Compound 2-Decenal (FDB002987)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:36 UTC

Update date

2019-11-26 02:58:17 UTC

Primary ID

FDB002987

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Decenal

Description

2-Decenal, also known as (e)-2-decenal or t-2-dca, 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. Thus, 2-decenal is considered to be a fatty aldehyde. 2-Decenal is an aldehydic, fatty, and floral tasting compound. 2-Decenal has been detected, but not quantified in, several different foods, such as garden tomatoes (Solanum lycopersicum), breakfast cereal, blackberries (Rubus), potatos (Solanum tuberosum), and carrots (Daucus carota ssp. sativus). This could make 2-decenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Decenal.

CAS Number

3913-71-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.43	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.2	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	7	ChemAxon
Refractivity	49.65 m³·mol⁻¹	ChemAxon
Polarizability	19.82 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

C10H18O

IUPAC name

(2E)-dec-2-enal

InChI Identifier

InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+

InChI Key

MMFCJPPRCYDLLZ-CMDGGOBGSA-N

Isomeric SMILES

CCCCCCC\C=C\C=O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

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

Fatty aldehydes (LMFA06000053 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Poaceae

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Boiling Pt : 230 oC
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 77.87%; H 11.76%; O 10.37%	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
GC-MS	2-Decenal, non-derivatized, GC-MS Spectrum	splash10-054o-9000000000-9813bb4d7d8bd9566af9	Spectrum
GC-MS	2-Decenal, non-derivatized, GC-MS Spectrum	splash10-054o-9000000000-9813bb4d7d8bd9566af9	Spectrum
Predicted GC-MS	2-Decenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ru-9100000000-4be45a3be8feea63a34e	Spectrum
Predicted GC-MS	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	splash10-0a4i-1900000000-b39855af9650cd9e0fe9	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9800000000-2cba50c73b55e354b684	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-4273ca5d05cf1107fc5c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-bee6984a7ca56808b4a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-e1c0c9421f04e7558c79	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-9dde7590d57e1ad399e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c62eabf2a7d6a476bcf2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-8946cde583bf019b9a38	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-8daa175cab5d54616e86	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9000000000-1f0ea4794703331e59a6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9000000000-807ba16a0d8fbaed3f58	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a348c3d7f11e746094aa	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4446466

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5283345

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30999

CRC / DFC (Dictionary of Food Compounds) ID

CPS82-G:CPS82-G

EAFUS ID

842

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

3913-71-1

GoodScent ID

rw1537701

SuperScent ID

5283345

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

Blackberry	Expected but not quantified	Not Available	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf, Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306
Mung bean	Expected but not quantified	Not Available	10995351
Soy bean	Expected but not quantified	Not Available	10995351
Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Garden tomato	Expected but not quantified	Not Available	DFC CODES
Potato	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 6 of 6 entries

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.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
orange	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 Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.