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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:43:15 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031444
Secondary Accession Numbers
  • HMDB31444
Metabolite Identification
Common NameN-Dodecane
DescriptionN-Dodecane, also known as bihexyl or CH3-[CH2]10-CH3, 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. Thus, N-dodecane is considered to be a hydrocarbon. N-Dodecane is an alkane tasting compound. N-Dodecane is found, on average, in the highest concentration within black walnuts (Juglans nigra). N-Dodecane has also been detected, but not quantified in, several different foods, such as soy beans (Glycine max), carrots (Daucus carota ssp. sativus), papayas (Carica papaya), mung beans (Vigna radiata), and sweet cherries (Prunus avium). This could make N-dodecane a potential biomarker for the consumption of these foods. N-Dodecane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. N-Dodecane, with regard to humans, has been found to be associated with several diseases such as asthma and clostridium difficile infection; N-dodecane has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on N-Dodecane.
Structure
Data?1563862126
Synonyms
ValueSource
BihexylChEBI
CH3-[CH2]10-CH3ChEBI
DihexylChEBI
DodekanChEBI
Adakane 12HMDB
DodecaneHMDB
DuodecaneHMDB
N-DodecaneChEBI
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
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

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-9.6 °CNot Available
Boiling Point215.00 to 217.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.7e-06 mg/mL at 25 °CNot Available
LogP6.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.33831661259
DarkChem[M-H]-141.59131661259
DeepCCS[M+H]+150.32830932474
DeepCCS[M-H]-147.7430932474
DeepCCS[M-2H]-184.14430932474
DeepCCS[M+Na]+159.66730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-DodecaneCCCCCCCCCCCC1203.1Standard polar33892256
N-DodecaneCCCCCCCCCCCC1200.7Standard non polar33892256
N-DodecaneCCCCCCCCCCCC1195.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized)splash10-00di-9000000000-0d2ee31199fa78ad19232014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)splash10-052f-9000000000-e297100d4245d91a38932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)splash10-052f-9000000000-a4f0cf165600c30ffaef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Dodecane EI-B (Non-derivatized)splash10-052f-9000000000-60adc4e587abee13f1292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Dodecane CI-B (Non-derivatized)splash10-014i-4900000000-77ecfe81dc6e88ed28fa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized)splash10-00di-9000000000-0d2ee31199fa78ad19232017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bp-9300000000-1ccc27343d7e787ee3f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Dodecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 10V, Positive-QTOFsplash10-00di-0900000000-21e062aa96ec16e893922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 20V, Positive-QTOFsplash10-00di-4900000000-5e4acc12c0c521f692cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 40V, Positive-QTOFsplash10-052f-9100000000-571ef8f4f8e666b8fc692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 10V, Negative-QTOFsplash10-014i-0900000000-9bad2e117436ac812c2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 20V, Negative-QTOFsplash10-014i-0900000000-8ae4075807f6155db3c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 40V, Negative-QTOFsplash10-014i-7900000000-5a5d553d01e358a749702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 10V, Negative-QTOFsplash10-014i-0900000000-d6c880cdece8715972362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 20V, Negative-QTOFsplash10-014i-0900000000-d6c880cdece8715972362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 40V, Negative-QTOFsplash10-014i-4900000000-866fe5a3e6e6a801157a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 10V, Positive-QTOFsplash10-0kg9-9300000000-1210f6acc3cdafa81c0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 20V, Positive-QTOFsplash10-0a4u-9000000000-cefd79d4393ddc0a63fd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Dodecane 40V, Positive-QTOFsplash10-052f-9000000000-c0b7df4f608194aa53652021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal
details
FecesDetected and Quantified0-4481.370 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected and Quantified0-25068.277 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Caldeira M, Barros AS, Bilelo MJ, Parada A, Camara JS, Rocha SM: Profiling allergic asthma volatile metabolic patterns using a headspace-solid phase microextraction/gas chromatography based methodology. J Chromatogr A. 2011 Jun 17;1218(24):3771-80. doi: 10.1016/j.chroma.2011.04.026. Epub 2011 Apr 16. [PubMed:21546028 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Clostridium difficile infection
  1. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004726
KNApSAcK IDC00001248
Chemspider ID7890
KEGG Compound IDC08374
BioCyc IDCPD-9290
BiGG IDNot Available
Wikipedia LinkDodecane
METLIN IDNot Available
PubChem Compound8182
PDB IDNot Available
ChEBI ID28817
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1242151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
  2. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .