Showing Compound Nonane (FDB000757)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2020-09-17 15:31:00 UTC

Primary ID

FDB000757

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nonane

Description

Nonane, also known as n-Nonane or CH3-[CH2]7-CH3, is a straight-chain alkane with 9 carbon atoms. It belongs to the class of organic compounds known as alkanes. They are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water and relatively neutral. It has a gasoline odor ( http://www.thegoodscentscompany.com/data/rw1269671.html#toorgano). Nonane can be found in higher concentrations in limes and common oregano. Nonane has also been detected in celeriac, sweet bay, sweet cherries, gingers, and garden tomato (http://www.thegoodscentscompany.com/data/rw1269671.html#tooccur).

CAS Number

111-84-2

Structure

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

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.46	ChemAxon
logS	-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	6	ChemAxon
Refractivity	43.21 m³·mol⁻¹	ChemAxon
Polarizability	18.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H20

IUPAC name

nonane

InChI Identifier

InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

InChI Key

BKIMMITUMNQMOS-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCC

Average Molecular Weight

128.2551

Monoisotopic Molecular Weight

128.15650064

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:32892 )
Hydrocarbons (LMFA11000579 )
a small molecule (CPD-9284 )

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

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Property	Value	Reference
Boiling Point	Bp 150.8°	DFC
Charge	Not Available
Density	d204 0.72	DFC
Experimental logP	5.65	DAYLIGHT (2003)
Experimental pKa	Not Available
Experimental Water Solubility	0.00022 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Isoelectric point	Not Available
Mass Composition	C 84.28%; H 15.72%	DFC
Melting Point	Fp -51°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Nonane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f	Spectrum
GC-MS	Nonane, non-derivatized, GC-MS Spectrum	splash10-00b9-9700000000-e43e188346f432cf0817	Spectrum
GC-MS	Nonane, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f	Spectrum
GC-MS	Nonane, non-derivatized, GC-MS Spectrum	splash10-00b9-9700000000-e43e188346f432cf0817	Spectrum
Predicted GC-MS	Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9100000000-252323871317ce5ef2b3	Spectrum
Predicted GC-MS	Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Nonane, 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-0900000000-05a9d87200f05bfc9762	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-0120dd7fb66a215c0210	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-b73c2c256d900db0d799	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-00972827329a0dd069af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-ac23daee158bb9a8b7cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-ae8c54e301bcf1dfae65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-6b083c6323db2a4f8a41	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-9cad06910c54ac7b2d43	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9600000000-feb2331c3a09ed2bd1dd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05i9-9100000000-e7c9b06f5c3cde9416f3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-f115692f1bf751492071	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5908058ec345817f76bb	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

32892

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29595

CRC / DFC (Dictionary of Food Compounds) ID

BGV36-O:BGV36-O

EAFUS ID

Not Available

Dr. Duke ID

N-NONANE|NONANE

BIGG ID

Not Available

KNApSAcK ID

C00034882

HET ID

DD9

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

111-84-2

GoodScent ID

rw1269671

SuperScent ID

Not Available

Wikipedia ID

Nonane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

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.