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Record Information
Version3.6
Creation Date2012-09-11 17:43:15 UTC
Update Date2016-02-11 01:59:33 UTC
HMDB IDHMDB31444
Secondary Accession NumbersNone
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) N-Dodecane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
Structure
Thumb
Synonyms
ValueSource
Adakane 12HMDB
BihexylHMDB
DihexylHMDB
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 KeyInChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Drug
Cellular locations
  • Membrane
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 Solubility0.000176 mg/mLALOGPS
logP6.42ALOGPS
logP5.8ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.01 m3·mol-1ChemAxon
Polarizability24.83 Å3ChemAxon
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-MSsplash10-00di-9000000000-0d2ee31199fa78ad1923View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableNewborn (0-30 days old)Both
Normal
details
FecesDetected and Quantified0 - 2.29 ppmChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>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
NuGOwiki LinkHMDB31444
Metagene LinkHMDB31444
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.