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Record Information
Version4.0
Creation Date2012-09-11 17:43:15 UTC
Update Date2017-09-27 08:29:06 UTC
HMDB IDHMDB0031444
Secondary Accession Numbers
  • HMDB31444
Metabolite Identification
Common NameN-Dodecane
DescriptionN-Dodecane is found in black walnut. Dodecane 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. (Wikipedia
Structure
Thumb
Synonyms
ValueSource
BihexylChEBI
CH3-[CH2]10-CH3ChEBI
DihexylChEBI
DodekanChEBI
Adakane 12HMDB
DodecaneHMDB
DuodecaneHMDB
Chemical FormulaC12H26
Average Molecular Weight170.3348
Monoisotopic Molecular Weight170.203450832
IUPAC Namedodecane
Traditional Namedodecane
CAS Registry Number112-40-3
SMILES
CCCCCCCCCCCC
InChI Identifier
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeySNRUBQQJIBEYMU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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

Biological Location:

  Subcellular:

  Biofluid and excreta:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-9.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.7e-06 mg/mL at 25 °CNot Available
LogP6.10Not Available
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
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
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
FecesDetected and Quantified0 - 2.29 ppmChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected and Quantified0 - 12.81 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02771
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB004726
KNApSAcK IDC00001248
Chemspider ID7890
KEGG Compound IDC08374
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDodecane
METLIN IDNot Available
PubChem Compound8182
PDB IDD12
ChEBI ID28817
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .