Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-11-28 09:41:35 UTC
Update Date2023-02-21 17:29:12 UTC
HMDB IDHMDB0059678
Secondary Accession Numbers
  • HMDB59678
Metabolite Identification
Common Name1-Hydroxy-2-pentanone
Description1-Hydroxy-2-pentanone 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. 1-Hydroxy-2-pentanone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Structure
Data?1677000552
SynonymsNot Available
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Name1-hydroxypentan-2-one
Traditional Name1-hydroxypentan-2-one
CAS Registry NumberNot Available
SMILES
CCCC(=O)CO
InChI Identifier
InChI=1S/C5H10O2/c1-2-3-5(7)4-6/h6H,2-4H2,1H3
InChI KeyWOVLKKLXYZJMSN-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
  • Alpha-hydroxy ketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility265 g/LALOGPS
logP0.34ALOGPS
logP0.43ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)13.87ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.12 m³·mol⁻¹ChemAxon
Polarizability11.16 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]+120.39331661259
DarkChem[M-H]-116.29331661259
DeepCCS[M+H]+127.8130932474
DeepCCS[M-H]-125.01230932474
DeepCCS[M-2H]-161.23630932474
DeepCCS[M+Na]+136.00430932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.832859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Hydroxy-2-pentanoneCCCC(=O)CO1405.0Standard polar33892256
1-Hydroxy-2-pentanoneCCCC(=O)CO788.8Standard non polar33892256
1-Hydroxy-2-pentanoneCCCC(=O)CO864.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hydroxy-2-pentanone,1TMS,isomer #1CCCC(=O)CO[Si](C)(C)C1025.6Semi standard non polar33892256
1-Hydroxy-2-pentanone,1TMS,isomer #2CCCC(=CO)O[Si](C)(C)C1074.7Semi standard non polar33892256
1-Hydroxy-2-pentanone,1TMS,isomer #3CCC=C(CO)O[Si](C)(C)C1082.7Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C1197.9Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C1131.6Standard non polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C1158.5Standard polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C1238.2Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C1190.2Standard non polar33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C1145.2Standard polar33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #1CCCC(=O)CO[Si](C)(C)C(C)(C)C1244.7Semi standard non polar33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #2CCCC(=CO)O[Si](C)(C)C(C)(C)C1290.2Semi standard non polar33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #3CCC=C(CO)O[Si](C)(C)C(C)(C)C1290.4Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1628.4Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1551.9Standard non polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1475.4Standard polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1633.9Semi standard non polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1607.8Standard non polar33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1481.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9000000000-74f0ea16e0e42b9b2c062017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-pentanone GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9300000000-ce821af108f0e2c8b05d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-pentanone 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 - 1-Hydroxy-2-pentanone 10V, Positive-QTOFsplash10-0udr-9800000000-a04c05a5c626f659623a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Positive-QTOFsplash10-0f79-9300000000-2cdc57ab2078c89c68532017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Positive-QTOFsplash10-0006-9000000000-b1780b1512b83af47dbf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Negative-QTOFsplash10-0udi-3900000000-0a171b61d175645840f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Negative-QTOFsplash10-0g59-9200000000-705542024dc6cf692f902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Negative-QTOFsplash10-052f-9000000000-9931c00d995070cf6c052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Negative-QTOFsplash10-0ue9-7900000000-3236fb20edc883b2ccd82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Negative-QTOFsplash10-00lr-9000000000-9d1b9b8c58c9289cc1eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Negative-QTOFsplash10-05mo-9000000000-d455a8039f3d581d563b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Positive-QTOFsplash10-00ko-9000000000-ba313dbd7691755aa9ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Positive-QTOFsplash10-0aou-9000000000-e1e43453f71abf41eab42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Positive-QTOFsplash10-0006-9000000000-2717760a33eb2f98744b2021-09-23Wishart 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 LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522131
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 ReferencesNot Available