Showing Compound Undecanal (FDB002916)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:34 UTC

Update date

2025-11-18 22:41:48 UTC

Primary ID

FDB002916

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Undecanal

Description

Undecanal, also known as undecyl aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are aldehydes with a chain length containing between 6 and 12 carbon atoms. Thus, undecanal is considered to be a fatty aldehyde lipid molecule. Undecanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanal is a sweet, aldehydic, citrus-tasting compound. It is a colourless, oily liquid frequently used in perfumes. It is produced commercially by hydroformylation of decene. Undecanal is found in a number of food products including corianders and carrots, celery stalks, wild celeries, evergreen blackberries, corns, and sweet basils. This could make undecanal a potential biomarker for the consumption of these foods. Undecanal is also found in many essential oils including citrus orange essential oil and grapefruit essential oil.. Undecanal is also a male sex pheromone used by the greater wax moth, Galleria mellonella (PMID: 24692052).

CAS Number

112-44-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
N-Undecanal	ChEBI
Undecanaldehyde	ChEBI
Undecyl aldehyde	ChEBI
Undecylaldehyde	ChEBI
Undecylic aldehyde	ChEBI
1-Undecanal	HMDB
Aldehyde C-11	HMDB
C11 Aldehyde	HMDB
FEMA 3092	HMDB
Hendecanal	HMDB
Hendecanaldehyde	HMDB
N-Indecyl aldehyde	HMDB
C11 aldehyde	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.98	ALOGPS
logP	3.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.79	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	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.77 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

C11H22O

IUPAC name

undecanal

InChI Identifier

InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

InChI Key

KMPQYAYAQWNLME-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCC=O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

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 aldehyde (CHEBI:46202 )
Fatty aldehydes (LMFA06000064 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Poaceae

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 77.58%; H 13.02%; O 9.40%	DFC
Melting Point	Mp -4°	DFC
Boiling Point	Bp18 116-117°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d234 0.83	DFC
Refractive Index	n23D 1.4322	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-bf7a71c1bd03239ab7a8	2015-03-01	View Spectrum
GC-MS	Undecanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-2fcad3720d90d5be38ab	Spectrum
GC-MS	Undecanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-0e1bd3711b82727e6689	Spectrum
GC-MS	Undecanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-2fcad3720d90d5be38ab	Spectrum
GC-MS	Undecanal, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-0e1bd3711b82727e6689	Spectrum
Predicted GC-MS	Undecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ds-9300000000-c3569944af589d82620e	Spectrum
Predicted GC-MS	Undecanal, 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	splash10-00di-1900000000-67b8841e092bbd49e391	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fkc-8900000000-048c31ce18fdfae436c8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f2b47c943ccc26690308	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-aabb1d97bb6f95daa821	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-f185c1a0cfe4a12e3a09	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-124d4d8149a47c2e115f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-0925f8e909be3802e81e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9100000000-f375053b96a257e1a71e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-a61bb0f115a58f2d2f14	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-19d6c4481d4c1eb2de63	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a1bab10efed00523cacb	2021-09-23	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

7894

ChEMBL ID

CHEMBL1236576

KEGG Compound ID

Not Available

Pubchem Compound ID

8186

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB04093

HMDB ID

HMDB30941

CRC / DFC (Dictionary of Food Compounds) ID

CPF27-G:CPF27-G

EAFUS ID

3796

Dr. Duke ID

UNDECYLALDEHYDE|UNDECANAL|UNDECAN-1-AL

BIGG ID

Not Available

KNApSAcK ID

C00032442

HET ID

UNA

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

112-44-7

GoodScent ID

rw1026811

SuperScent ID

Not Available

Wikipedia ID

Undecanal

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
Name	48318	flavor	DUKE
Perfumery	48318	The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
oil	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
pungent	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
sweet	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
waxy	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.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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	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.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
laundry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.