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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:26:52 UTC
Update Date2023-02-21 17:24:49 UTC
HMDB IDHMDB0035457
Secondary Accession Numbers
  • HMDB35457
Metabolite Identification
Common Name(±)-5-Hydroxy-4-octanone
Description(±)-5-Hydroxy-4-octanone belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. Based on a literature review very few articles have been published on (±)-5-Hydroxy-4-octanone.
Structure
Data?1677000289
SynonymsNot Available
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name5-hydroxyoctan-4-one
Traditional Name5-hydroxyoctan-4-one
CAS Registry Number116296-89-0
SMILES
CCCC(O)C(=O)CCC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3
InChI KeyBVEYJWQCMOVMAR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.6 g/LALOGPS
logP1.43ALOGPS
logP1.97ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability17.1 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]+133.85231661259
DarkChem[M-H]-130.29731661259
DeepCCS[M+H]+136.22130932474
DeepCCS[M-H]-132.98930932474
DeepCCS[M-2H]-170.29730932474
DeepCCS[M+Na]+145.43330932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-5-Hydroxy-4-octanoneCCCC(O)C(=O)CCC1613.2Standard polar33892256
(??)-5-Hydroxy-4-octanoneCCCC(O)C(=O)CCC1007.7Standard non polar33892256
(??)-5-Hydroxy-4-octanoneCCCC(O)C(=O)CCC1085.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-5-Hydroxy-4-octanone,1TMS,isomer #1CCCC(=O)C(CCC)O[Si](C)(C)C1186.8Semi standard non polar33892256
(??)-5-Hydroxy-4-octanone,1TMS,isomer #2CCCC(O)=C(CCC)O[Si](C)(C)C1290.5Semi standard non polar33892256
(??)-5-Hydroxy-4-octanone,1TMS,isomer #3CCC=C(O[Si](C)(C)C)C(O)CCC1250.4Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CCC)O[Si](C)(C)C1364.9Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #1CCCC(O[Si](C)(C)C)=C(CCC)O[Si](C)(C)C1375.0Standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CCC)O[Si](C)(C)C1340.7Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #2CCC=C(O[Si](C)(C)C)C(CCC)O[Si](C)(C)C1313.2Standard non polar33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #1CCCC(=O)C(CCC)O[Si](C)(C)C(C)(C)C1405.6Semi standard non polar33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #2CCCC(O)=C(CCC)O[Si](C)(C)C(C)(C)C1505.9Semi standard non polar33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #3CCC=C(O[Si](C)(C)C(C)(C)C)C(O)CCC1467.7Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)O[Si](C)(C)C(C)(C)C1821.3Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)O[Si](C)(C)C(C)(C)C1740.0Standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)O[Si](C)(C)C(C)(C)C1770.0Semi standard non polar33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)O[Si](C)(C)C(C)(C)C1717.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-1efacc4902b7b81fe0b22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9400000000-a1e787086e0f94bb33802017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone 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 - (±)-5-Hydroxy-4-octanone 10V, Positive-QTOFsplash10-0002-0900000000-2bb37e5192e43e2f5fbf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Positive-QTOFsplash10-0005-9600000000-fb134e048a0d0b30cc7f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Positive-QTOFsplash10-0006-9000000000-732765acdc98a3aef3042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Negative-QTOFsplash10-0006-1900000000-bf23c51d3c2c046df0922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Negative-QTOFsplash10-0006-9700000000-3368644c3ce5f5d78e9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Negative-QTOFsplash10-006x-9000000000-c3b3cf1f9db53d31510d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Positive-QTOFsplash10-0adj-9500000000-428e8dd81e4bbcc9f8b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Positive-QTOFsplash10-0abc-9000000000-2f9e3aed0f6f29ef09122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Positive-QTOFsplash10-052f-9000000000-3d115057edd91e852bb92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Negative-QTOFsplash10-002f-2900000000-8d2cbb9a994a11c9c3bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Negative-QTOFsplash10-01b9-9100000000-57b5c8a36e137ba991f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Negative-QTOFsplash10-0006-9000000000-88fdf9768bc78091488b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB014142
KNApSAcK IDNot Available
Chemspider ID190557
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219794
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .