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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:42 UTC
Update Date2022-03-07 02:54:48 UTC
HMDB IDHMDB0036165
Secondary Accession Numbers
  • HMDB36165
Metabolite Identification
Common Name3-(Hydroxymethyl)-2-heptanone
Description3-(Hydroxymethyl)-2-heptanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 3-(hydroxymethyl)-2-heptanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-(Hydroxymethyl)-2-heptanone.
Structure
Data?1563862831
Synonyms
ValueSource
3-(Hydroxymethyl)heptan-2-oneHMDB
3-Octanon-1-olHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name3-(hydroxymethyl)heptan-2-one
Traditional Name3-(hydroxymethyl)heptan-2-one
CAS Registry Number65405-68-7
SMILES
CCCCC(CO)C(C)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
InChI KeyMHOXVRWQBOAOAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Beta-hydroxy ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point94.00 to 96.00 °C. @ 9.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.157 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.27 g/LALOGPS
logP1.13ALOGPS
logP1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)15.32ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.80631661259
DarkChem[M-H]-130.55231661259
DeepCCS[M+H]+141.15930932474
DeepCCS[M-H]-138.19730932474
DeepCCS[M-2H]-175.37530932474
DeepCCS[M+Na]+150.29130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Hydroxymethyl)-2-heptanoneCCCCC(CO)C(C)=O1814.7Standard polar33892256
3-(Hydroxymethyl)-2-heptanoneCCCCC(CO)C(C)=O1078.3Standard non polar33892256
3-(Hydroxymethyl)-2-heptanoneCCCCC(CO)C(C)=O1158.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #1CCCCC(CO[Si](C)(C)C)C(C)=O1210.5Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #2CCCCC(CO)=C(C)O[Si](C)(C)C1289.4Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #3C=C(O[Si](C)(C)C)C(CO)CCCC1239.1Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #1CCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C1427.5Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #1CCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C1411.9Standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(CCCC)CO[Si](C)(C)C1322.3Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(CCCC)CO[Si](C)(C)C1379.4Standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #1CCCCC(CO[Si](C)(C)C(C)(C)C)C(C)=O1428.3Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #2CCCCC(CO)=C(C)O[Si](C)(C)C(C)(C)C1530.7Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C(CO)CCCC1471.4Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #1CCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C1870.6Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #1CCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C1795.6Standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(CCCC)CO[Si](C)(C)C(C)(C)C1771.2Semi standard non polar33892256
3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(CCCC)CO[Si](C)(C)C(C)(C)C1783.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-35eaac0e72c9ec73c8662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone GC-MS (1 TMS) - 70eV, Positivesplash10-0f6x-9210000000-c7e85da6ff6de465d5bc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 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 - 3-(Hydroxymethyl)-2-heptanone 10V, Positive-QTOFsplash10-002b-1900000000-73178a2611114782cf6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Positive-QTOFsplash10-056r-8900000000-5c5b2d2f1d255e39f1f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Positive-QTOFsplash10-052f-9000000000-bcd0172212b97146ff642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Negative-QTOFsplash10-0006-0900000000-6e48cfdbb8aed45124942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Negative-QTOFsplash10-01ox-3900000000-06ec8481c483ded445802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Negative-QTOFsplash10-07be-9200000000-80790d762e249a6dbe382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Negative-QTOFsplash10-01ox-0900000000-458b22da82acc01795b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Negative-QTOFsplash10-0a6u-2900000000-bb236b6db233d64fb3562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Negative-QTOFsplash10-0006-9000000000-c8073e8759fda008b1b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Positive-QTOFsplash10-000x-9200000000-f0a0710884d9a4f23e592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Positive-QTOFsplash10-0006-9000000000-b470618c0c2b655c74b22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Positive-QTOFsplash10-0006-9000000000-a1f3ee5c3bdaa81ad7222021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB015019
KNApSAcK IDNot Available
Chemspider ID4515076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362561
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.