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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-11-28 09:41:35 UTC

Update Date

2023-02-21 17:29:12 UTC

HMDB ID

HMDB0059678

Secondary Accession Numbers

HMDB59678

Metabolite Identification

Common Name

1-Hydroxy-2-pentanone

Description

1-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅H₁₀O₂

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

IUPAC Name

1-hydroxypentan-2-one

Traditional Name

1-hydroxypentan-2-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)CO

InChI Identifier

InChI=1S/C5H10O2/c1-2-3-5(7)4-6/h6H,2-4H2,1H3

InChI Key

WOVLKKLXYZJMSN-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Alpha-hydroxy ketone
Ketone
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 24023812)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	265 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.43	ChemAxon
logS	0.41	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.12 m³·mol⁻¹	ChemAxon
Polarizability	11.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.393	31661259
DarkChem	[M-H]-	116.293	31661259
DeepCCS	[M+H]+	127.81	30932474
DeepCCS	[M-H]-	125.012	30932474
DeepCCS	[M-2H]-	161.236	30932474
DeepCCS	[M+Na]+	136.004	30932474
AllCCS	[M+H]+	125.5	32859911
AllCCS	[M+H-H2O]+	121.2	32859911
AllCCS	[M+NH4]+	129.6	32859911
AllCCS	[M+Na]+	130.8	32859911
AllCCS	[M-H]-	126.7	32859911
AllCCS	[M+Na-2H]-	130.5	32859911
AllCCS	[M+HCOO]-	134.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-2-pentanone	CCCC(=O)CO	1405.0	Standard polar	33892256
1-Hydroxy-2-pentanone	CCCC(=O)CO	788.8	Standard non polar	33892256
1-Hydroxy-2-pentanone	CCCC(=O)CO	864.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-2-pentanone,1TMS,isomer #1	CCCC(=O)CO[Si](C)(C)C	1025.6	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,1TMS,isomer #2	CCCC(=CO)O[Si](C)(C)C	1074.7	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,1TMS,isomer #3	CCC=C(CO)O[Si](C)(C)C	1082.7	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C	1197.9	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C	1131.6	Standard non polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #1	CCCC(=CO[Si](C)(C)C)O[Si](C)(C)C	1158.5	Standard polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2	CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C	1238.2	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2	CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C	1190.2	Standard non polar	33892256
1-Hydroxy-2-pentanone,2TMS,isomer #2	CCC=C(CO[Si](C)(C)C)O[Si](C)(C)C	1145.2	Standard polar	33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #1	CCCC(=O)CO[Si](C)(C)C(C)(C)C	1244.7	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #2	CCCC(=CO)O[Si](C)(C)C(C)(C)C	1290.2	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,1TBDMS,isomer #3	CCC=C(CO)O[Si](C)(C)C(C)(C)C	1290.4	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1628.4	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1551.9	Standard non polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #1	CCCC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1475.4	Standard polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2	CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1633.9	Semi standard non polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2	CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1607.8	Standard non polar	33892256
1-Hydroxy-2-pentanone,2TBDMS,isomer #2	CCC=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1481.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-2-pentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-9000000000-74f0ea16e0e42b9b2c06	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-2-pentanone GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9300000000-ce821af108f0e2c8b05d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-2-pentanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Positive-QTOF	splash10-0udr-9800000000-a04c05a5c626f659623a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Positive-QTOF	splash10-0f79-9300000000-2cdc57ab2078c89c6853	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Positive-QTOF	splash10-0006-9000000000-b1780b1512b83af47dbf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Negative-QTOF	splash10-0udi-3900000000-0a171b61d175645840f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Negative-QTOF	splash10-0g59-9200000000-705542024dc6cf692f90	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Negative-QTOF	splash10-052f-9000000000-9931c00d995070cf6c05	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Negative-QTOF	splash10-0ue9-7900000000-3236fb20edc883b2ccd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Negative-QTOF	splash10-00lr-9000000000-9d1b9b8c58c9289cc1eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Negative-QTOF	splash10-05mo-9000000000-d455a8039f3d581d563b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 10V, Positive-QTOF	splash10-00ko-9000000000-ba313dbd7691755aa9ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 20V, Positive-QTOF	splash10-0aou-9000000000-e1e43453f71abf41eab4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-2-pentanone 40V, Positive-QTOF	splash10-0006-9000000000-2717760a33eb2f98744b	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

522131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Hydroxy-2-pentanone (HMDB0059678)

MOL for HMDB0059678 (1-Hydroxy-2-pentanone)

3D MOL for HMDB0059678 (1-Hydroxy-2-pentanone)

3D SDF for HMDB0059678 (1-Hydroxy-2-pentanone)

3D-SDF for HMDB0059678 (1-Hydroxy-2-pentanone)

PDB for HMDB0059678 (1-Hydroxy-2-pentanone)

3D PDB for HMDB0059678 (1-Hydroxy-2-pentanone)

SMILES for HMDB0059678 (1-Hydroxy-2-pentanone)

INCHI for HMDB0059678 (1-Hydroxy-2-pentanone)

Structure for HMDB0059678 (1-Hydroxy-2-pentanone)

3D Structure for HMDB0059678 (1-Hydroxy-2-pentanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra