AFCDB: Undecane (FDB004982)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:29 UTC

Update date

2020-09-17 15:31:01 UTC

Primary ID

FDB004982

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Undecane

Description

Undecane, also known as CH3-[CH2]9-CH3 or n-undecane, an 11-carbon molecule, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Undecane has 159 isomers. Undecane is a hydrocarbon lipid molecule. It is very hydrophobic, practically insoluble in water and relatively neutral. Undecane has been detected in lime, cardamoms, oregano and allspice plants, dill leaf, and oil from black walnut, carrot leaf and coriander leaf (http://www.thegoodscentscompany.com/data/rw1040461.html#tooccur). Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. For example, when working with a 50 m crosslinked methyl silicone capillary column with an oven temperature increasing slowly, beginning around 60 ¬∞C, an 11-carbon molecule like undecane may be used as an internal standard to be compared with the retention times of other 10-, 11-, or 12- carbon molecules, depending on their structures. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants ( PMID: 29350346).

CAS Number

1120-21-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	5.96	ALOGPS
logP	5.35	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.41 m³·mol⁻¹	ChemAxon
Polarizability	22.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H24

IUPAC name

undecane

InChI Identifier

InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3

InChI Key

RSJKGSCJYJTIGS-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCC

Average Molecular Weight

156.3083

Monoisotopic Molecular Weight

156.187800768

Classification

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:46342 )
Hydrocarbons (LMFA11000591 )
an alkane (CPD-9289 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-fa9a109c9586ea5b171c	2015-03-01	View Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-3b14c66dbcb7dadff256	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-f805eba4b3f7bc1e0ad7	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-531ffbd4e0c13e7c70a4	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-f52ef10aa893b46474af	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-e16f69b0d73326e5e760	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-3b14c66dbcb7dadff256	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-f805eba4b3f7bc1e0ad7	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-531ffbd4e0c13e7c70a4	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-f52ef10aa893b46474af	Spectrum
GC-MS	Undecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-e16f69b0d73326e5e760	Spectrum
Predicted GC-MS	Undecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adv-9200000000-565edad68debdb128631	Spectrum
Predicted GC-MS	Undecane, 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-0900000000-15da955a42abe4122baa	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-77ab22ced3a4108990b7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-83d69bc58fb2c54f4d6e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-9ed56ae0f65888639ca4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-4d5492fe34ce2c0ebed1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-d2e6b423da7c99ff1988	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-d2e6b423da7c99ff1988	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-1b86e44f61bb17996c50	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9100000000-3f79b636fdbedd72cb64	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059l-9000000000-7455744c1576454be9d8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-aa50e01e1c28cd3c5571	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, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

13619

ChEMBL ID

CHEMBL132474

KEGG Compound ID

Not Available

Pubchem Compound ID

14257

Pubchem Substance ID

Not Available

ChEBI ID

46342

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31445

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

UNDECANE|N-UNDECANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

UND

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1120-21-4

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Undecane

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alkane	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

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Undecane (FDB004982)

Structure for FDB004982 (Undecane)