AFCDB: Octane (FDB000758)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:42 UTC

Update date

2019-11-26 02:55:21 UTC

Primary ID

FDB000758

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Octane

Description

Octane, also known as N-oktan or CH3-[CH2]6-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 therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon. Octane is an alkane and gasoline tasting compound. Octane has been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), corns (Zea mays), guavas (Psidium guajava), celeriacs (Apium graveolens var. rapaceum), and peppers (Capsicum annuum). This could make octane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Octane.

CAS Number

111-65-9

Structure

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

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.02	ChemAxon
logS	-4.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.61 m³·mol⁻¹	ChemAxon
Polarizability	16.42 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

C8H18

IUPAC name

octane

InChI Identifier

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

InChI Key

TVMXDCGIABBOFY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC

Average Molecular Weight

114.2285

Monoisotopic Molecular Weight

114.140850576

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:17590 )
Hydrocarbons (C01387 )
Hydrocarbons (LMFA11000002 )
a small molecule (CPD-148 )

Ontology

Physiological effect

Health effect:

Health condition:

Respiratory, thoracic and mediastinal disorders:

Cough

Gastrointestinal disorders:

Psychiatric disorders:

Depression

Ingestion

Source:

Environmental:

Sludge

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Indirect biological role:

Xenobiotic

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 84.12%; H 15.88%	DFC
Melting Point	Fp -56.8°	DFC
Boiling Point	Bp 125.67°	DFC
Experimental Water Solubility	0.00066 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	5.18	MILLER,MM ET AL. (1985)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.7	DFC
Refractive Index	n20D 1.3974	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-6a16a91b5d2378134116	2014-09-20	View Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-052o-9000000000-dff2329c36bee36d9e67	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-8dd19c0387246b61990c	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d2e1916d68421b915616	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-08fr-9600000000-0ad297c5bbdcd8255dfc	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-052o-9000000000-dff2329c36bee36d9e67	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-8dd19c0387246b61990c	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d2e1916d68421b915616	Spectrum
GC-MS	Octane, non-derivatized, GC-MS Spectrum	splash10-08fr-9600000000-0ad297c5bbdcd8255dfc	Spectrum
Predicted GC-MS	Octane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9100000000-734169bf6be23396487a	Spectrum
Predicted GC-MS	Octane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-014i-9200000000-7fa018b6e4635a551621	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-05mo-9000000000-ad7800923a7f89ae82a7	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-0aru-9100000000-a5dddfe6f629d1371fac	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-052o-9000000000-dff2329c36bee36d9e67	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0006-9000000000-8dd19c0387246b61990c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0006-9000000000-0f2c1fefb3562ddd291c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CI-B (FINNIGAN-MAT 4500) , Positive	splash10-08fr-9600000000-0ad297c5bbdcd8255dfc	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-3d7f12397b129744ef33	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-c56ee324b0ebcfc751e7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-fdc491d96317782d7412	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-eaa7ee0ef9699808e700	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-486b5b971ea4d9a97ecb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9600000000-9ddf08fb6c571b873cbe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9100000000-c3e1fce5b7d3e8c85d1a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-6a868d2187f17076cbf6	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8fc55807287b28c39f95	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e85376f8875d5d8518a4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-7f4fa004fea60c3d18b7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9500000000-7ccbab85bd6d6023347e	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Spectrum
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

17590

Phenol-Explorer ID

Not Available

DrugBank ID

DB02440

HMDB ID

HMDB01485

CRC / DFC (Dictionary of Food Compounds) ID

BGV37-P:BGV37-P

EAFUS ID

Not Available

Dr. Duke ID

N-OCTANE|OCTANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

OCT

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

111-65-9

GoodScent ID

rw1270561

SuperScent ID

Not Available

Wikipedia ID

Octane

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
gasoline	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).

Octane (FDB000758)

Structure for FDB000758 (Octane)