Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2018-05-29 00:39:52 UTC
Primary IDFDB004726
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Dodecane
DescriptionDodecane is a liquid alkane hydrocarbon with the chemical formula CH3(CH2)10CH3. It is an oily liquid of the paraffin series and has 355 isomers. N-Dodecane is found in papaya, black walnut, and garden tomato (variety).
CAS Number112-40-3
Structure
Thumb
Synonyms
SynonymSource
BihexylChEBI
CH3-[CH2]10-CH3ChEBI
DihexylChEBI
DodekanChEBI
Adakane 12HMDB
DodecaneHMDB
DuodecaneHMDB
N-DodecaneChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP6.42ALOGPS
logP5.8ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability24.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H26
IUPAC namedodecane
InChI IdentifierInChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeySNRUBQQJIBEYMU-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC
Average Molecular Weight170.3348
Monoisotopic Molecular Weight170.203450832
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-9.6 oC
Boiling PointNot Available
Experimental Water Solubility3.7e-06 mg/mL at 25 oCKERTES,AS (1989)
Experimental logP6.10COATES,M ET AL. (1985)
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)splash10-00di-9000000000-0d2ee31199fa78ad1923View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-e297100d4245d91a3893View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-a4f0cf165600c30ffaefView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-60adc4e587abee13f129View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-4900000000-77ecfe81dc6e88ed28faView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-9000000000-0d2ee31199fa78ad1923View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bp-9300000000-1ccc27343d7e787ee3f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-21e062aa96ec16e89392View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4900000000-5e4acc12c0c521f692cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-571ef8f4f8e666b8fc69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-9bad2e117436ac812c2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-8ae4075807f6155db3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-7900000000-5a5d553d01e358a74970View in MoNA
ChemSpider ID7890
ChEMBL IDCHEMBL30959
KEGG Compound IDC08374
Pubchem Compound ID8182
Pubchem Substance IDNot Available
ChEBI ID28817
Phenol-Explorer IDNot Available
DrugBank IDDB02771
HMDB IDHMDB31444
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-DODECANE
BIGG IDNot Available
KNApSAcK IDC00001248
HET IDD12
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-40-3
GoodScent IDrw1242151
SuperScent IDNot Available
Wikipedia IDDodecane
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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.