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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:41 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031052
Secondary Accession Numbers
  • HMDB31052
Metabolite Identification
Common Name2-Hexadecanone
Description2-Hexadecanone 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. Thus, 2-hexadecanone is considered to be an oxygenated hydrocarbon. 2-Hexadecanone is a fruity tasting compound. 2-Hexadecanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, cauliflowers (Brassica oleracea var. botrytis), and fats and oils. This could make 2-hexadecanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hexadecanone.
Structure
Data?1563862075
Synonyms
ValueSource
3-HexadecanoneHMDB
Hexadecan-2-oneHMDB
Methyl tetradecyl ketoneHMDB
Chemical FormulaC16H32O
Average Molecular Weight240.4247
Monoisotopic Molecular Weight240.245315646
IUPAC Namehexadecan-2-one
Traditional Namehexadecan-2-one
CAS Registry Number18787-63-8
SMILES
CCCCCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
InChI KeyXCXKZBWAKKPFCJ-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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point43 - 43.5 °CNot Available
Boiling Point317.00 to 318.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.582 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP6.93ALOGPS
logP6.14ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity76.03 m³·mol⁻¹ChemAxon
Polarizability33.28 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]+164.81731661259
DarkChem[M-H]-163.51531661259
DeepCCS[M+H]+167.36830932474
DeepCCS[M-H]-163.34830932474
DeepCCS[M-2H]-200.93530932474
DeepCCS[M+Na]+176.59830932474
AllCCS[M+H]+170.432859911
AllCCS[M+H-H2O]+167.132859911
AllCCS[M+NH4]+173.532859911
AllCCS[M+Na]+174.432859911
AllCCS[M-H]-168.932859911
AllCCS[M+Na-2H]-170.232859911
AllCCS[M+HCOO]-171.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexadecanoneCCCCCCCCCCCCCCC(C)=O2107.6Standard polar33892256
2-HexadecanoneCCCCCCCCCCCCCCC(C)=O1776.7Standard non polar33892256
2-HexadecanoneCCCCCCCCCCCCCCC(C)=O1809.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexadecanone,1TMS,isomer #1CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C1969.3Semi standard non polar33892256
2-Hexadecanone,1TMS,isomer #1CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C1937.3Standard non polar33892256
2-Hexadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C1925.7Semi standard non polar33892256
2-Hexadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C1936.5Standard non polar33892256
2-Hexadecanone,1TBDMS,isomer #1CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2198.5Semi standard non polar33892256
2-Hexadecanone,1TBDMS,isomer #1CCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2099.6Standard non polar33892256
2-Hexadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2161.9Semi standard non polar33892256
2-Hexadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2095.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexadecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-5d631cf5b1a8da2be7342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexadecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-5d631cf5b1a8da2be7342018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexadecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-db02ace69015671418952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexadecanone 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 - 2-Hexadecanone 10V, Positive-QTOFsplash10-006x-0190000000-33d51b5e180f2f3fb0272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Positive-QTOFsplash10-00ec-8970000000-cf55165a4cd16b4a1afa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Positive-QTOFsplash10-052f-9500000000-2312a44e3eb1e49be9cc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Negative-QTOFsplash10-000i-0090000000-9c9358d76cb28d82c1ae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Negative-QTOFsplash10-000i-2190000000-fb99bfbdb63b0affa7392015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Negative-QTOFsplash10-0a4i-9310000000-14f00fb6682f69357e252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Negative-QTOFsplash10-000i-0090000000-e9cfd21030307afc8fbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Negative-QTOFsplash10-000i-1090000000-b0e71c72708b26df76ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Negative-QTOFsplash10-052f-9210000000-6f6c1fd26287261b56012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 10V, Positive-QTOFsplash10-006x-8390000000-09e77ecbe3c7da35e5822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 20V, Positive-QTOFsplash10-0apj-9000000000-0447b5175654878076fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexadecanone 40V, Positive-QTOFsplash10-0a4l-9000000000-95317356a1796078c3fa2021-09-22Wishart 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 IDFDB003052
KNApSAcK IDNot Available
Chemspider ID27203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29251
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1176351
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.. .