N-Pentacosane (CHEM025690)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:33:03 UTC
Update Date2026-03-31 19:36:21 UTC
Accession NumberCHEM025690
Identification
Common NameN-Pentacosane
ClassSmall Molecule
DescriptionAn alkane consisting of an unbranched chain of 25 carbon atoms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]23-CH3ChEBI
N-PentacosaneChEBI
Chemical FormulaC25H52
Average Molecular Mass352.680 g/mol
Monoisotopic Mass352.407 g/mol
CAS Registry Number629-99-2
IUPAC Namepentacosane
Traditional Namepentacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChI KeyYKNWIILGEFFOPE-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
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.5e-06 g/LALOGPS
logP10.55ALOGPS
logP11.58ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity116.83 m³·mol⁻¹ChemAxon
Polarizability52.67 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-9300000000-8ba9602e9ac0528e5112Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-9f6fff5f590cda431ee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5679000000-73cbcaef0e945820ae50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9481000000-ce107354ac367303bae3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-c21b2437e04c9231f6b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-ff5cf13871f3d83ca218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udu-4594000000-8a7705703178682fb4bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-7113ad71e9adb947170cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-7113ad71e9adb947170cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2159000000-99c47a1ef55495d785d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2009000000-3336e0ff0754a2f8651eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9013000000-4e9874ac12858c1560c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f9a9881b1484ddfa871Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9211000000-64a493c9b8adaca8551dSpectrum
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)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302476
FooDB IDFDB004730
Phenol Explorer IDNot Available
KNApSAcK IDC00030958
BiGG IDNot Available
BioCyc IDCPD-7944
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11900
ChEBI ID32938
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15303317
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16902824
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22466147
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22619691
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23157011
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23603188
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23811454
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23985485
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24022760
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24134005
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24673591
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7217787