Heptadecane (CHEM019391)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:04:21 UTC
Update Date2016-11-09 01:15:59 UTC
Accession NumberCHEM019391
Identification
Common NameHeptadecane
ClassSmall Molecule
DescriptionA straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa.
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]15-CH3ChEBI
HeptadekanChEBI
N-HeptadecaneChEBI
Chemical FormulaC17H36
Average Molecular Mass240.468 g/mol
Monoisotopic Mass240.282 g/mol
CAS Registry Number629-78-7
IUPAC Nameheptadecane
Traditional Nameheptadecane
SMILESCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChI KeyNDJKXXJCMXVBJW-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.01ALOGPS
logP8.02ChemAxon
logS-7.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity80.02 m³·mol⁻¹ChemAxon
Polarizability35.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4a1e4072537ab44135b1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-415b614e80029b0ad229Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1190000000-a6359ab2d935d5122c82Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7910000000-267d2ca562575b9c866aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-9d54d5ad8d06d03023a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6790000000-2d10e1557faf364866fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c135251d8917220e86b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-205429686eae7febb7f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d567700875da9d2c7809Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6950000000-d0eadf13d426de10b40aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-8a2f2b469fd423c6c0a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-8a2f2b469fd423c6c0a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1790000000-a385d699053071c09ec6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3090000000-b1aa77faad68c3e4e6f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9210000000-d68fe161066f3e8a45f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-eeba181c8fb27787dd85Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-2907bb734486b688a95fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0059830
FooDB IDFDB004729
Phenol Explorer IDNot Available
KNApSAcK IDC00030472
BiGG IDNot Available
BioCyc IDHEPTADECANE-CPD
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHeptadecane
Chemspider ID11892
ChEBI ID16148
PubChem Compound ID12398
Kegg Compound IDC01816
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19296389
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24354326
3. Barba C, Santa-Maria G, Herraiz M, Calvo MM: Rapid detection of radiation-induced hydrocarbons in cooked ham. Meat Sci. 2012 Mar;90(3):697-700. doi: 10.1016/j.meatsci.2011.10.016. Epub 2011 Nov 4.
4. Fujii T, Yamakawa R, Terashima Y, Imura S, Ishigaki K, Kinjo M, Ando T: Propionates and acetates of chiral secondary alcohols: novel sex pheromone components produced by a lichen moth Barsine expressa (Arctiidae: Lithosiinae). J Chem Ecol. 2013 Jan;39(1):28-36. doi: 10.1007/s10886-012-0225-4. Epub 2012 Dec 19.
5. Kim M, Chung H: Enhancement of the spectral selectivity of complex samples by measuring them in a frozen state at low temperatures in order to improve accuracy for quantitative analysis. Part II. Determination of viscosity for lube base oils using Raman spectroscopy. Analyst. 2013 Mar 7;138(5):1515-22. doi: 10.1039/c2an00023g.
6. Lambe AT, Onasch TB, Croasdale DR, Wright JP, Martin AT, Franklin JP, Massoli P, Kroll JH, Canagaratna MR, Brune WH, Worsnop DR, Davidovits P: Transitions from functionalization to fragmentation reactions of laboratory secondary organic aerosol (SOA) generated from the OH oxidation of alkane precursors. Environ Sci Technol. 2012 May 15;46(10):5430-7. doi: 10.1021/es300274t. Epub 2012 May 4.
7. Martinez RM, Barba C, Calvo MM, Santa-Maria G, Herraiz M: Rapid recognition of irradiated dry-cured ham by on-line coupling of reversed-phase liquid chromatography with gas chromatography and mass spectrometry. J Food Prot. 2011 Jun;74(6):960-6. doi: 10.4315/0362-028X.JFP-10-337.