Record Information
Version1.0
Creation date2010-04-08 22:09:55 UTC
Update date2018-05-28 23:32:46 UTC
Primary IDFDB011952
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexadecane
DescriptionIsolated from oil of Piper longum (long pepper) Hexadecane (also called cetane) is an alkane hydrocarbon with the chemical formula C16H34. Hexadecane consists of a chain of 16 carbon atoms, with three hydrogen atoms bonded to the two end carbon atoms, and two hydrogens bonded to each of the 14 other carbon atoms. It has 10,359 constitutional isomers. Hexadecane is found in many foods, some of which are watermelon, green bell pepper, red bell pepper, and black walnut.
CAS Number544-76-3
Structure
Thumb
Synonyms
SynonymSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
N-cetanebiospider
N-hexadecanebiospider
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H34
IUPAC namehexadecane
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
Isomeric SMILESCCCCCCCCCCCCCCCC
Average Molecular Weight226.4412
Monoisotopic Molecular Weight226.266051088
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.
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 84.87%; H 15.13%DFC
Melting PointMp 18.17°DFC
Boiling PointBp0.1 105-110°DFC
Experimental Water Solubility9e-07 mg/mL at 25 oCSUTTON,C & CALDER,JA (1974)
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
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-7c0a904fd73b77e2d85bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-8393983fcf59dd400873View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-2ba63d5e4e2ba2027b77View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-b0449813985ea9c60d4fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1190000000-d1910f019008f4335ef4View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9300000000-7c0a904fd73b77e2d85bView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000j-9400000000-07019529b77dddb3eb59View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-8900000000-598cc0f357d4b2a07c66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-1ff70e84008305660f6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6690000000-e55d43749a2a92dbc743View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-807d13cd8b095671a0feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-70a6619ab87189ca8387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-36e8d1674a475c252a93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6940000000-52cbf625160bfe765673View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-ae8fda7f3222bbeedb07View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID10540
ChEMBL IDCHEMBL134994
KEGG Compound IDC14499
Pubchem Compound ID11006
Pubchem Substance IDNot Available
ChEBI ID45296
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33792
CRC / DFC (Dictionary of Food Compounds) IDHCB19-B:HCB19-B
EAFUS IDNot Available
Dr. Duke IDN-HEXADECANE|HEXADECANE
BIGG IDNot Available
KNApSAcK IDC00035639
HET IDR16
Flavornet ID544-76-3
GoodScent IDrw1249651
SuperScent IDNot Available
Wikipedia IDHexadecane
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
Flavours
FlavorCitations
alkane
  1. 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
Files
MSDSshow
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).