AFCDB: Hexadecane (FDB011952)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:55 UTC

Update date

2020-09-17 15:31:03 UTC

Primary ID

FDB011952

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexadecane

Description

Hexadecane, also known as cetan or CH3-[CH2]14-CH3, is a straight-chain alkane with 16 carbon atoms. It 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. Hexadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Hexadecane is an alkane taste. It is found in highest concentrations in black walnuts. Hexadecane has also been detected in allspices, cucumbers, tea, orange bell peppers, and herbs and spices. This could make hexadecane a potential biomarker for the consumption of these foods. Hexadecane has been associated with certain gastrointestinal diseases, such as ulcerative colitis, resulting from Clostridium difficile and Campylobacter jejuni infections (PMID: 17314143).

CAS Number

544-76-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	8.63	ALOGPS
logP	7.58	ChemAxon
logS	-7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	75.42 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H34

IUPAC name

hexadecane

InChI Identifier

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChI Key

DCAYPVUWAIABOU-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCC

Average Molecular Weight

226.4412

Monoisotopic Molecular Weight

226.266051088

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

long-chain alkane (CHEBI:45296 )
Hydrocarbons (LMFA11000577 )
an alkane (CPD-8509 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Cucurbitaceae

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Thermogenic

Pharmaceutical industry:

Anti-inflammatory

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 84.87%; H 15.13%	DFC
Melting Point	Mp 18.17°	DFC
Boiling Point	Bp0.1 105-110°	DFC
Experimental Water Solubility	9e-07 mg/mL at 25 oC	SUTTON,C & CALDER,JA (1974)
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)	splash10-0a4l-9000000000-ae8fda7f3222bbeedb07	2015-03-01	View Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-7c0a904fd73b77e2d85b	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-8393983fcf59dd400873	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-2ba63d5e4e2ba2027b77	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-b0449813985ea9c60d4f	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-004i-1190000000-d1910f019008f4335ef4	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-7c0a904fd73b77e2d85b	Spectrum
GC-MS	Hexadecane, non-derivatized, GC-MS Spectrum	splash10-000j-9400000000-07019529b77dddb3eb59	Spectrum
Predicted GC-MS	Hexadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06tf-8900000000-598cc0f357d4b2a07c66	Spectrum
Predicted GC-MS	Hexadecane, 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	splash10-004i-0090000000-1ff70e84008305660f6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-6690000000-e55d43749a2a92dbc743	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-807d13cd8b095671a0fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-70a6619ab87189ca8387	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-36e8d1674a475c252a93	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-6940000000-52cbf625160bfe765673	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5290000000-95b5049afb89fee7340e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-fbdc60b6431601349537	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ba3664fd28e21704547f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-c9cdf1e49f75010ec1b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2690000000-2416b2132fb1a6385969	2021-09-24	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

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

45296

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33792

CRC / DFC (Dictionary of Food Compounds) ID

HCB19-B:HCB19-B

EAFUS ID

Not Available

Dr. Duke ID

N-HEXADECANE|HEXADECANE

BIGG ID

Not Available

KNApSAcK ID

C00035639

HET ID

R16

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

544-76-3

GoodScent ID

rw1249651

SuperScent ID

Not Available

Wikipedia ID

Hexadecane

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).

Hexadecane (FDB011952)

Structure for FDB011952 (Hexadecane)