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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:00 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030300
Secondary Accession Numbers
  • HMDB30300
Metabolite Identification
Common Name3-Methyltetradecane
Description3-Methyltetradecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyltetradecane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 3-Methyltetradecane.
Structure
Data?1563861966
Synonyms
ValueSource
3-Methyl-tetradecaneHMDB
Chemical FormulaC15H32
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
IUPAC Name3-methyltetradecane
Traditional Name3-methyltetradecane
CAS Registry Number18435-22-8
SMILES
CCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3
InChI KeyHXUYUZCPGPKNGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point264.00 to 265.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0033 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.194 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.0e-05 g/LALOGPS
logP8.27ALOGPS
logP6.97ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity70.76 m³·mol⁻¹ChemAxon
Polarizability30.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.59531661259
DarkChem[M-H]-155.81631661259
DeepCCS[M+H]+162.45830932474
DeepCCS[M-H]-158.43830932474
DeepCCS[M-2H]-196.19530932474
DeepCCS[M+Na]+171.85830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1466.4Standard polar33892256
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1468.7Standard non polar33892256
3-MethyltetradecaneCCCCCCCCCCCC(C)CC1476.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltetradecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9800000000-bc2fa60915d1a0c1a03c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyltetradecane 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 - 3-Methyltetradecane 10V, Positive-QTOFsplash10-03di-1290000000-7186245fa9d1aae2f2142015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Positive-QTOFsplash10-03di-9850000000-9810fc30d60fcb9071902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Positive-QTOFsplash10-0abc-9200000000-5bf76889960ee71903dd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Negative-QTOFsplash10-03di-0090000000-4db6731c8a76369beb4d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Negative-QTOFsplash10-03di-0190000000-1b8f5e696b7cec7e76082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Negative-QTOFsplash10-01pk-6910000000-367723988c90d4b1a01a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Positive-QTOFsplash10-08mr-9040000000-174153a6915efefdcdba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Positive-QTOFsplash10-0abi-9000000000-5cb8b9a41995489cb8802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Positive-QTOFsplash10-052f-9000000000-595e5e641dcfc4267fa62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 10V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 20V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyltetradecane 40V, Negative-QTOFsplash10-03di-4960000000-f04c7d2dd959a08152002021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002137
KNApSAcK IDNot Available
Chemspider ID78235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86735
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1580221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .