Showing Compound 10-Undecenal (FDB003139)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:40 UTC

Update date

2019-11-26 02:58:31 UTC

Primary ID

FDB003139

Secondary Accession Numbers

FDB005185

Chemical Information

FooDB Name

10-Undecenal

Description

10-Undecenal 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, 10-undecenal is considered to be a fatty aldehyde. 10-Undecenal is an aldehydic, citrus, and fatty tasting compound. 10-Undecenal has been detected, but not quantified in, herbs and spices. This could make 10-undecenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10-Undecenal.

CAS Number

112-45-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Undecen-10-al	HMDB
10-Hendecenal	HMDB
10-Undecen-1-al	HMDB
10-Undecenyl aldehyde	HMDB
10-Undecylenealdehyde	HMDB
10-Undecylenic aldehyde	HMDB
Aldehyde C-11, undecylenic	HMDB
C-11 Aldehyde, undecylenic	HMDB
FEMA 3095	HMDB
N-Undecylenic aldehyde	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	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	9	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	21.83 Å³	ChemAxon
Number of Rings	0	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

C11H20O

IUPAC name

undec-10-enal

InChI Identifier

InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2

InChI Key

OFHHDSQXFXLTKC-UHFFFAOYSA-N

Isomeric SMILES

C=CCCCCCCCCC=O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

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

Fatty aldehydes (LMFA06000067 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 101-103°	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 78.51%; H 11.98%; O 9.51%	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	10-Undecenal, non-derivatized, GC-MS Spectrum	splash10-05ox-9000000000-b6e70773800029ee6739	Spectrum
GC-MS	10-Undecenal, non-derivatized, GC-MS Spectrum	splash10-05mo-9000000000-b85716e58a562f12a6f5	Spectrum
GC-MS	10-Undecenal, non-derivatized, GC-MS Spectrum	splash10-05ox-9000000000-b6e70773800029ee6739	Spectrum
GC-MS	10-Undecenal, non-derivatized, GC-MS Spectrum	splash10-05mo-9000000000-b85716e58a562f12a6f5	Spectrum
Predicted GC-MS	10-Undecenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00m4-9200000000-ab0984dac7876a76dd46	Spectrum
Predicted GC-MS	10-Undecenal, 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-1900000000-2a99899f28f5481014cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-7900000000-0653524a87edf4aabf27	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-fe48c1ce79eabe313f9a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-129c5d05ce6e6fe72ade	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-fb5fc1f608068b00aed6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-057b92ad526d1caf7291	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-4a2e8ef51c3998b9532e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-c1d11749d14ccec411de	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9100000000-5dd7bda272b517ffc8ae	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0apj-9000000000-c0d0e877918d89e1067c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0api-9000000000-d6488315ae98efab78bb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-883ad39dec2847f4d5ae	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7895

ChEMBL ID

CHEMBL3185269

KEGG Compound ID

Not Available

Pubchem Compound ID

8187

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31128

CRC / DFC (Dictionary of Food Compounds) ID

CRL96-S:CRL96-S

EAFUS ID

3803

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

rw1000331

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.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mandarin	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.
soapy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.