Showing Compound 1-Dodecene (FDB005520)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:43 UTC

Update date

2025-11-18 22:59:24 UTC

Primary ID

FDB005520

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Dodecene

Description

1-dodecene is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-dodecene is considered to be a hydrocarbon lipid molecule. 1-dodecene can be found in soy bean, which makes 1-dodecene a potential biomarker for the consumption of this food product. 1-dodecene can be found primarily in saliva. 1-dodecene exists in all eukaryotes, ranging from yeast to humans. 1-dodecene is an alkene with the formula C10H21CH=CH2, consisting of a chain of twelve carbon atoms terminating with a double bond. While there are many isomers of dodecene depending on which carbon the double bond is placed, this isomer is of greater commercial importance. It is classified as an alpha-olefin. Alpha-olefins are distinguished by having a double bond at the primary or alpha (α) position. This location of a double bond enhances the reactivity of the compound and makes it useful for a number of applications, especially for the production of detergents .

CAS Number

74-99-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dodec-1-ene	HMDB
Dodecene	HMDB
α-dodecene	biospider
α-dodecylene	biospider
1-Propene, tetramer	biospider
Adacene 12	biospider
Alkenes, C11-13, C12-rich	biospider
Alpha-dodecene	biospider
Alpha-dodecylene	biospider
Benzene, 1-bromo-4-cyclopropyl-	biospider
cis-6-Dodecene	biospider
Dodecene-1	biospider
Dodecylene	biospider
Dodecylene α-	biospider
n-Dodec-1-ene	biospider
nchem.403-comp14	biospider
Neodene 1012	biospider
Neodene 12	biospider
Neodene 6/12	biospider
Propene, polymers, tetramer	biospider
Propene, tetramer	biospider
Propylene tetramer	biospider
Tetrapropylene	biospider
Tetrapropylene (petroleum)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	6.53	ALOGPS
logP	5.49	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	9	ChemAxon
Refractivity	57.06 m³·mol⁻¹	ChemAxon
Polarizability	23.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H24

IUPAC name

dodec-1-ene

InChI Identifier

InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3

InChI Key

CRSBERNSMYQZNG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCC=C

Average Molecular Weight

168.319

Monoisotopic Molecular Weight

168.187800768

Classification

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000313 )

Ontology

Disposition

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-35.2 oC
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
GC-MS	1-Dodecene, non-derivatized, GC-MS Spectrum	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	Spectrum
GC-MS	1-Dodecene, non-derivatized, GC-MS Spectrum	splash10-07j2-9400000000-f41caa1b0c6529bd6b2f	Spectrum
Predicted GC-MS	1-Dodecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002g-9300000000-eb835a0610deca430921	Spectrum
Predicted GC-MS	1-Dodecene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Dodecene, 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-0900000000-8d266ecc00d74e31e587	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-5900000000-9beb313294fc2a8d5677	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-5f3ca231a46ee2ed1fd7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-204c19facb70a3983100	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-2482db320fe60e6b218f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-8900000000-ba4ebd4b8d82ef5b2f38	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aba-9000000000-91837ccde77b64a3eadc	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a1bce74048abcfb35c57	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c3e2f560647d46c995f0	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-63916477fa16a995df3c	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9800000000-1cd68959d8401b1476b6	2021-10-11	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7891

ChEMBL ID

CHEMBL1872885

KEGG Compound ID

Not Available

Pubchem Compound ID

8183

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0059874

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

1-DODECENE

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

Not Available

SuperScent ID

Not Available

Wikipedia ID

1-Dodecene

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

Not Available

Files

MSDS

Not Available

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).

Showing Compound 1-Dodecene (FDB005520)

Structure for FDB005520 (1-Dodecene)