Showing Compound N-Dodecane (FDB004726)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:22 UTC

Update date

2020-09-17 15:31:01 UTC

Primary ID

FDB004726

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Dodecane

Description

N-dodecane, also known as bihexyl or CH3-[CH2]10-CH3, 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. N-dodecane is a hydrocarbon lipid molecule that is very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-dodecane is found in higher concentrations in black walnuts and butter and lower amounts in lamb, cocoa, dill, wild strawberry, peas, tea and papaya ( http://www.thegoodscentscompany.com/data/rw1242151.html#tooccur). It was detected in garden tomatoes.

CAS Number

112-40-3

Structure

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

Synonyms

Synonym	Source
Bihexyl	ChEBI
CH3-[CH2]10-CH3	ChEBI
Dihexyl	ChEBI
Dodekan	ChEBI
Adakane 12	HMDB
Dodecane	HMDB
Duodecane	HMDB
N-Dodecane	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	6.42	ALOGPS
logP	5.8	ChemAxon
logS	-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	57.01 m³·mol⁻¹	ChemAxon
Polarizability	24.83 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

C12H26

IUPAC name

dodecane

InChI Identifier

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

InChI Key

SNRUBQQJIBEYMU-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC

Average Molecular Weight

170.3348

Monoisotopic Molecular Weight

170.203450832

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:28817 )
Hydrocarbons (C08374 )
Hydrocarbons (LMFA11000004 )
an alkane (CPD-9290 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

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	-9.6 oC
Boiling Point	Not Available
Experimental Water Solubility	3.7e-06 mg/mL at 25 oC	KERTES,AS (1989)
Experimental logP	6.10	COATES,M ET AL. (1985)
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	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-0d2ee31199fa78ad1923	Spectrum
GC-MS	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-e297100d4245d91a3893	Spectrum
GC-MS	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-a4f0cf165600c30ffaef	Spectrum
GC-MS	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-60adc4e587abee13f129	Spectrum
GC-MS	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-014i-4900000000-77ecfe81dc6e88ed28fa	Spectrum
GC-MS	N-Dodecane, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-0d2ee31199fa78ad1923	Spectrum
Predicted GC-MS	N-Dodecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05bp-9300000000-1ccc27343d7e787ee3f1	Spectrum
Predicted GC-MS	N-Dodecane, 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-0900000000-21e062aa96ec16e89392	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4900000000-5e4acc12c0c521f692cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-571ef8f4f8e666b8fc69	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-9bad2e117436ac812c2f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-8ae4075807f6155db3c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-7900000000-5a5d553d01e358a74970	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-d6c880cdece871597236	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-d6c880cdece871597236	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-4900000000-866fe5a3e6e6a801157a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kg9-9300000000-1210f6acc3cdafa81c0f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-9000000000-cefd79d4393ddc0a63fd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c0b7df4f608194aa5365	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28817

Phenol-Explorer ID

Not Available

DrugBank ID

DB02771

HMDB ID

HMDB31444

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

N-DODECANE

BIGG ID

Not Available

KNApSAcK ID

C00001248

HET ID

D12

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

112-40-3

GoodScent ID

rw1242151

SuperScent ID

Not Available

Wikipedia ID

Dodecane

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

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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.