Pentadecane (CHEM003739)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (1)XML
Record Information
Version1.0
Creation Date2014-09-11 05:16:22 UTC
Update Date2016-11-09 01:09:12 UTC
Accession NumberCHEM003739
Identification
Common NamePentadecane
ClassSmall Molecule
DescriptionPentadecane 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
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]13-CH3ChEBI
N-PentadecaneChEBI
PentadekanChEBI
Chemical FormulaC15H32
Average Molecular Mass212.415 g/mol
Monoisotopic Mass212.250 g/mol
CAS Registry Number629-62-9
IUPAC Namepentadecane
Traditional Namepentadecane
SMILESCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChI KeyYCOZIPAWZNQLMR-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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point9.9°C
Boiling Point270.6°C
Solubility7.6E-005 mg/L (at 25°C)
Predicted Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP8.17ALOGPS
logP7.13ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity70.82 m³·mol⁻¹ChemAxon
Polarizability31.21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-32f5cf10a7d32e3cb81fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00dr-9310000000-1f5cf48a39fb43b9e383Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d5a220c9089d2bec52c2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-02e5634c0c5383d948e0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-f9490927a6ba7e26d9deSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-03di-7390000000-f509a4515ba26bf8afceSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9700000000-e3df9cb24977e297d781Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-adff04b56f884fdb9599Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6590000000-4be3c5d5250705d0dae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7f373aa3427210cef22cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-19c1bce08715cbc15510Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-dad82816aaf0289d21a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-6920000000-846615eefa013fbb3a17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8490000000-dce3c98653bd39c5e5f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-5a1018761eb140e8c4fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-91e1f893d952c6592755Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3690000000-a413dc902fa03b396eb1Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a10927ade9b16f4b45f7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0059886
FooDB IDFDB011800
Phenol Explorer IDNot Available
KNApSAcK IDC00001265
BiGG IDNot Available
BioCyc IDCPD-7946
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPentadecane
Chemspider ID11885
ChEBI ID28897
PubChem Compound ID12391
Kegg Compound IDC08388
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis Reference

Horst Upadek, Klaus Bruns, “Preparation of 13-oxabicyclo[10.3.0]pentadecane.” U.S. Patent US4360468, issued January, 1967.

MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14598162
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15330541
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23847066
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23973758