Showing Compound Heptanenitrile (FDB008157)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2019-11-26 03:02:12 UTC

Primary ID

FDB008157

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Heptanenitrile

Description

heptanenitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review very few articles have been published on heptanenitrile.

CAS Number

629-08-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Cyanohexane	db_source
1-Heptanonitrile	biospider
CNX	biospider
Enanthonitrile	biospider
Heptane nitrile	biospider
Heptane-1-nitrile	biospider
Heptanenitrile	db_source
Heptanonitrile	biospider
Heptyl nitrile	biospider
Hexyl cyanide	biospider
N-heptanenitrile	biospider
N-hexyl cyanide	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.31	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.65 m³·mol⁻¹	ChemAxon
Polarizability	14.2 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

C7H13N

IUPAC name

heptanenitrile

InChI Identifier

InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

InChI Key

SDAXRHHPNYTELL-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC#N

Average Molecular Weight

111.1848

Monoisotopic Molecular Weight

111.104799421

Classification

Description

Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.62%; H 11.78%; N 12.60%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 183 oC	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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-d15a60a14689da259935	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-40f3db9bdd46801b0d06	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9000000000-ccc8dfda571998f5735c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-35d28ecae2b2f893d698	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-81aba7b048557890bf9e	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d589809538d3a314ae65	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9100000000-60b2c85e1883bc8b4333	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-7fcc2e2deb77cb03d210	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktf-9000000000-a81370b26663f3afbabc	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-b1f960dacdc9e6bb6066	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-9800000000-e1840165a3796bc9d493	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0hfx-9000000000-b136f2c632047eabc081	Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12372

Pubchem Substance ID

Not Available

ChEBI ID

121059

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DBM10-W:DCT36-Y

EAFUS ID

Not Available

Dr. Duke ID

HEPTANONITRILE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

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

Not Available

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).

Showing Compound Heptanenitrile (FDB008157)

Structure for FDB008157 (Heptanenitrile)