Palmitone (CHEM025037)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:05:47 UTC
Update Date2016-11-09 01:18:00 UTC
Accession NumberCHEM025037
Identification
Common NamePalmitone
ClassSmall Molecule
DescriptionA dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
16-HentriacontanoneChEBI
Dipentadecyl ketoneChEBI
16-HentriacontaneMeSH
PalmitoneChEBI
16-HEBTRIACONTANONEHMDB
HebtriacontanoneHMDB
Hentricontan-16-oneHMDB
Pentadecyl ketoneHMDB
Chemical FormulaC31H62O
Average Molecular Mass450.823 g/mol
Monoisotopic Mass450.480 g/mol
CAS Registry Number502-73-8
IUPAC Namehentriacontan-16-one
Traditional Namepalmitone
SMILESCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChI KeyUNRFDARCMOHDBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP13.07ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity145.07 m³·mol⁻¹ChemAxon
Polarizability65.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ds-9554000000-11ff8692d59f1674bcdbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-e9951956523d50cf4e47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2j-3985600000-c8da9a620ea0130c93a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-6986100000-a71ccaba205656bd260cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-698acfbde2bf92f655abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0040900000-1f7dfb57547056f0bd2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfu-5391200000-9a6eb8bc11f493b1c112Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-3000900000-8ba1589cbd0f60f9bbafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9220500000-3f4843ed362ec266e7a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-f85400a71e0261d62ff9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-6424f2dca2c5a93457b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0010900000-e357d2fb362d47109ce0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-0149300000-611300a598e811c23691Spectrum
MSMass Spectrum (Electron Ionization)splash10-052r-9240000000-721035e9568448ca266eSpectrum
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 IDHMDB0031036
FooDB IDFDB003030
Phenol Explorer IDNot Available
KNApSAcK IDC00001253
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID85480
ChEBI ID5658
PubChem Compound ID94741
Kegg Compound IDC08379
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11301859
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20045039
3. Shanker KS, Kanjilal S, Rao BV, Kishore KH, Misra S, Prasad RB: Isolation and antimicrobial evaluation of isomeric hydroxy ketones in leaf cuticular waxes of Annona squamosa. Phytochem Anal. 2007 Jan-Feb;18(1):7-12.
4. Gonzalez-Trujano ME, Lopez-Meraz L, Reyes-Ramirez A, Aguillon M, Martinez A: Effect of repeated administration of Annona diversifolia Saff. (ilama) extracts and palmitone on rat amygdala kindling. Epilepsy Behav. 2009 Dec;16(4):590-5. doi: 10.1016/j.yebeh.2009.09.018.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.