Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2018-01-25 19:39:13 UTC
Primary IDFDB008157
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHeptanenitrile
DescriptionHeptanenitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Heptanenitrile can be found in kohlrabi, which makes heptanenitrile a potential biomarker for the consumption of this food product.
CAS Number629-08-3
Structure
Thumb
Synonyms
SynonymSource
1-Cyanohexanedb_source
1-Heptanonitrilebiospider
CNXbiospider
Enanthonitrilebiospider
Heptane nitrilebiospider
Heptane-1-nitrilebiospider
Heptanenitriledb_source
Heptanonitrilebiospider
Heptyl nitrilebiospider
Hexyl cyanidebiospider
N-heptanenitrilebiospider
N-hexyl cyanidebiospider
Predicted Properties
PropertyValueSource
Water Solubility4 g/LALOGPS
logP2.2ALOGPS
logP2.31ChemAxon
logS-1.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.65 m³·mol⁻¹ChemAxon
Polarizability14.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H13N
IUPAC nameheptanenitrile
InChI IdentifierInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChI KeySDAXRHHPNYTELL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC#N
Average Molecular Weight111.1848
Monoisotopic Molecular Weight111.104799421
Classification
DescriptionThis compound belongs to the class of chemical entities known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.62%; H 11.78%; N 12.60%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 183 oCDFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4900000000-d15a60a14689da259935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-40f3db9bdd46801b0d06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-ccc8dfda571998f5735cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-35d28ecae2b2f893d698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-81aba7b048557890bf9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d589809538d3a314ae65View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12372
Pubchem Substance IDNot Available
ChEBI ID121059
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDBM10-W:DCT36-Y
EAFUS IDNot Available
Dr. Duke IDHEPTANONITRILE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).