AFCDB: Nonadecane (FDB012627)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:16 UTC

Update date

2020-09-17 15:31:04 UTC

Primary ID

FDB012627

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nonadecane

Description

Nonadecane, also known as CH3-[CH2]17-CH3 or nonadekan, is a straight-chain alkane with 19 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons that consist entirely of hydrogen atoms and saturated carbon atoms. Nonadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. It has an alkane and bland taste, and has been detected in pomes, watermelons, yellow bell peppers, allspices, and papaya. This could make nonadecane a potential biomarker for the consumption of these foods. Nonadecane is as a component of essential oils isolated from Artemisia armeniaca and rose essential oil from Rosa damascene (PMID: 24459472).

CAS Number

629-92-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.4e-06 g/L	ALOGPS
logP	9.55	ALOGPS
logP	8.91	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.22 m³·mol⁻¹	ChemAxon
Polarizability	39.76 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

C19H40

IUPAC name

nonadecane

InChI Identifier

InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

InChI Key

LQERIDTXQFOHKA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC

Average Molecular Weight

268.5209

Monoisotopic Molecular Weight

268.31300128

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:32927 )
Hydrocarbons (LMFA11000578 )
an alkane (CPD-7942 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Cucurbitaceae

Biological location:

Subcellular:

Biofluid and excreta:

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 84.99%; H 15.01%	DFC
Melting Point	Mp 32°	DFC
Boiling Point	Bp30 212°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a59	2015-03-01	View Spectrum
GC-MS	Nonadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-5a80da60b7967272957d	Spectrum
GC-MS	Nonadecane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-7abd4eb0d6279ef16343	Spectrum
GC-MS	Nonadecane, non-derivatized, GC-MS Spectrum	splash10-014i-0190000000-321448047164212e6f1f	Spectrum
GC-MS	Nonadecane, non-derivatized, GC-MS Spectrum	splash10-00dr-9200000000-5a80da60b7967272957d	Spectrum
Predicted GC-MS	Nonadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01oy-7930000000-bcab77cd22cb7a6ce0b4	Spectrum
Predicted GC-MS	Nonadecane, 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-0090000000-542bac8faa6631491c0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4590000000-213e04b2e4f54bb880dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9320000000-e47cc0261756e6509e80	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-046b873aaf54e3a90eb2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-5df6b379f15a1796fb61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-6970000000-2838505a63b2cd30cd5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2090000000-0698d9c81477a516ecff	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-9030000000-014049f502a5089990f2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-1411bdeda5b62c38fb07	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1390000000-b075a52d73ac5fa82b62	2021-09-22	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

11895

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12401

Pubchem Substance ID

Not Available

ChEBI ID

32927

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34289

CRC / DFC (Dictionary of Food Compounds) ID

HJL34-X:HJL34-X

EAFUS ID

Not Available

Dr. Duke ID

N-NONADECANE|NONADECANE

BIGG ID

Not Available

KNApSAcK ID

C00030827

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

629-92-5

GoodScent ID

rw1069421

SuperScent ID

Not Available

Wikipedia ID

Nonadecane

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

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).

Nonadecane (FDB012627)

Structure for FDB012627 (Nonadecane)