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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:35 UTC
Update Date2022-03-07 02:52:48 UTC
HMDB IDHMDB0031040
Secondary Accession Numbers
  • HMDB31040
Metabolite Identification
Common Name2-Heptadecanone
Description2-Heptadecanone 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-heptadecanone is considered to be an oxygenated hydrocarbon. Based on a literature review a significant number of articles have been published on 2-Heptadecanone.
Structure
Data?1563862074
Synonyms
ValueSource
2-HeptadecononeHMDB
2-HeptodecanoneHMDB
Heptadecan-2-oneHMDB
Methyl pentadecyl ketoneHMDB
Chemical FormulaC17H34O
Average Molecular Weight254.4513
Monoisotopic Molecular Weight254.26096571
IUPAC Nameheptadecan-2-one
Traditional Name2-heptadecanone
CAS Registry Number2922-51-2
SMILES
CCCCCCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3
InChI KeyTVTCXPXLRKTHAU-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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point48 °CNot Available
Boiling Point318.00 to 320.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.048 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.091 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.9e-05 g/LALOGPS
logP7.67ALOGPS
logP6.59ChemAxon
logS-6.6ALOGPS
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 Count14ChemAxon
Refractivity80.63 m³·mol⁻¹ChemAxon
Polarizability35.42 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]+167.76131661259
DarkChem[M-H]-168.31131661259
DeepCCS[M+H]+172.02930932474
DeepCCS[M-H]-168.0130932474
DeepCCS[M-2H]-205.41530932474
DeepCCS[M+Na]+181.16830932474
AllCCS[M+H]+175.532859911
AllCCS[M+H-H2O]+172.332859911
AllCCS[M+NH4]+178.532859911
AllCCS[M+Na]+179.332859911
AllCCS[M-H]-172.832859911
AllCCS[M+Na-2H]-174.232859911
AllCCS[M+HCOO]-175.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HeptadecanoneCCCCCCCCCCCCCCCC(C)=O2216.8Standard polar33892256
2-HeptadecanoneCCCCCCCCCCCCCCCC(C)=O1878.1Standard non polar33892256
2-HeptadecanoneCCCCCCCCCCCCCCCC(C)=O1912.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Heptadecanone,1TMS,isomer #1CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C2069.6Semi standard non polar33892256
2-Heptadecanone,1TMS,isomer #1CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C2035.7Standard non polar33892256
2-Heptadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C2025.9Semi standard non polar33892256
2-Heptadecanone,1TMS,isomer #2C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C2033.7Standard non polar33892256
2-Heptadecanone,1TBDMS,isomer #1CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2298.8Semi standard non polar33892256
2-Heptadecanone,1TBDMS,isomer #1CCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C2194.4Standard non polar33892256
2-Heptadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2263.9Semi standard non polar33892256
2-Heptadecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C2188.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptadecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-96076b8e0db5b19b8f7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptadecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptadecanone 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-Heptadecanone 10V, Positive-QTOFsplash10-0a4r-0090000000-2d8743add020fc55dcc92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Positive-QTOFsplash10-052s-7970000000-06df8817ee2184bbe2d82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Positive-QTOFsplash10-052f-9600000000-dbc2c831419062fe1daf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Negative-QTOFsplash10-0udi-0090000000-a3a9b4aba48254096b622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Negative-QTOFsplash10-0udi-2090000000-e6c7476a8dfcaf613b702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Negative-QTOFsplash10-0a4i-9220000000-31214382acf4eada031e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Positive-QTOFsplash10-0a4i-4290000000-96aaca75524a1ce0a0612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Positive-QTOFsplash10-0a4i-9210000000-e63c85030b2a9209052b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Positive-QTOFsplash10-0a4l-9000000000-599e62bc539158646edb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 10V, Negative-QTOFsplash10-0udi-0090000000-59555612c7578f56627b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 20V, Negative-QTOFsplash10-0udi-1090000000-4816604da9bee418ee832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptadecanone 40V, Negative-QTOFsplash10-052f-9210000000-163b99f32cd004393cb62021-09-24Wishart 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 IDFDB003034
KNApSAcK IDC00055617
Chemspider ID17031
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18027
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1436641
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.. .