N-Hexadecane (CHEM012733)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:00:59 UTC
Update Date2016-11-09 01:14:38 UTC
Accession NumberCHEM012733
Identification
Common NameN-Hexadecane
ClassSmall Molecule
DescriptionA straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
Chemical FormulaC16H34
Average Molecular Mass226.441 g/mol
Monoisotopic Mass226.266 g/mol
CAS Registry Number544-76-3
IUPAC Namehexadecane
Traditional Namecetane
SMILESCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChI KeyDCAYPVUWAIABOU-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 Solubility2.3e-05 g/LALOGPS
logP8.63ALOGPS
logP7.58ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability33.34 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)splash10-000i-9300000000-7c0a904fd73b77e2d85bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-8393983fcf59dd400873Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-2ba63d5e4e2ba2027b77Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-b0449813985ea9c60d4fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1190000000-d1910f019008f4335ef4Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-7c0a904fd73b77e2d85bSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000j-9400000000-07019529b77dddb3eb59Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-8900000000-598cc0f357d4b2a07c66Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-1ff70e84008305660f6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6690000000-e55d43749a2a92dbc743Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-807d13cd8b095671a0feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-70a6619ab87189ca8387Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-36e8d1674a475c252a93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6940000000-52cbf625160bfe765673Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5290000000-95b5049afb89fee7340eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-fbdc60b6431601349537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ba3664fd28e21704547fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c9cdf1e49f75010ec1b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-c9cdf1e49f75010ec1b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2690000000-2416b2132fb1a6385969Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-ae8fda7f3222bbeedb07Spectrum
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 IDHMDB0033792
FooDB IDFDB011952
Phenol Explorer IDNot Available
KNApSAcK IDC00035639
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDR16
Wikipedia LinkHexadecane
Chemspider ID10540
ChEBI ID45296
PubChem Compound ID11006
Kegg Compound IDC14499
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19114507
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=205235
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24657864
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24765642
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=2480087
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27439360
8. Peters RF, White AM: The relationship between cyclic adenosine 3', 5' - monophosphate and biochemical events in rat skin after the induction of epidermal hyperplasia using hexadecane. Br J Dermatol. 1978 Mar;98(3):301-14.
9. Callaghan AV, Tierney M, Phelps CD, Young LY: Anaerobic biodegradation of n-hexadecane by a nitrate-reducing consortium. Appl Environ Microbiol. 2009 Mar;75(5):1339-44. doi: 10.1128/AEM.02491-08. Epub 2008 Dec 29.
10. Huguet J, Cartana J, Arola L, Alemany M: Alterations of energy metabolism induced by hexadecane in mice. Arch Int Physiol Biochim. 1989 Oct;97(5):333-40.
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.