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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:52 UTC

Update Date

2023-02-21 17:24:49 UTC

HMDB ID

HMDB0035457

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₆O₂

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

IUPAC Name

5-hydroxyoctan-4-one

Traditional Name

5-hydroxyoctan-4-one

CAS Registry Number

116296-89-0

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 Key

BVEYJWQCMOVMAR-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
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035457)
Cytoplasm (HMDB: HMDB0035457)

Source

Exogenous

Food

Food (HMDB: HMDB0035457)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035457)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035457)

Physical Properties

State

Not Available

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	18.6 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.97	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3.5	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	5	ChemAxon
Refractivity	40.74 m³·mol⁻¹	ChemAxon
Polarizability	17.1 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]+	133.852	31661259
DarkChem	[M-H]-	130.297	31661259
DeepCCS	[M+H]+	136.221	30932474
DeepCCS	[M-H]-	132.989	30932474
DeepCCS	[M-2H]-	170.297	30932474
DeepCCS	[M+Na]+	145.433	30932474
AllCCS	[M+H]+	136.9	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	140.7	32859911
AllCCS	[M+Na]+	141.8	32859911
AllCCS	[M-H]-	135.7	32859911
AllCCS	[M+Na-2H]-	138.0	32859911
AllCCS	[M+HCOO]-	140.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-5-Hydroxy-4-octanone	CCCC(O)C(=O)CCC	1613.2	Standard polar	33892256
(??)-5-Hydroxy-4-octanone	CCCC(O)C(=O)CCC	1007.7	Standard non polar	33892256
(??)-5-Hydroxy-4-octanone	CCCC(O)C(=O)CCC	1085.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-5-Hydroxy-4-octanone,1TMS,isomer #1	CCCC(=O)C(CCC)O[Si](C)(C)C	1186.8	Semi standard non polar	33892256
(??)-5-Hydroxy-4-octanone,1TMS,isomer #2	CCCC(O)=C(CCC)O[Si](C)(C)C	1290.5	Semi standard non polar	33892256
(??)-5-Hydroxy-4-octanone,1TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(O)CCC	1250.4	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #1	CCCC(O[Si](C)(C)C)=C(CCC)O[Si](C)(C)C	1364.9	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #1	CCCC(O[Si](C)(C)C)=C(CCC)O[Si](C)(C)C	1375.0	Standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(CCC)O[Si](C)(C)C	1340.7	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(CCC)O[Si](C)(C)C	1313.2	Standard non polar	33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #1	CCCC(=O)C(CCC)O[Si](C)(C)C(C)(C)C	1405.6	Semi standard non polar	33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #2	CCCC(O)=C(CCC)O[Si](C)(C)C(C)(C)C	1505.9	Semi standard non polar	33892256
(??)-5-Hydroxy-4-octanone,1TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)CCC	1467.7	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #1	CCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)O[Si](C)(C)C(C)(C)C	1821.3	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #1	CCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)O[Si](C)(C)C(C)(C)C	1740.0	Standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)O[Si](C)(C)C(C)(C)C	1770.0	Semi standard non polar	33892256
(±)-5-Hydroxy-4-octanone,2TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)O[Si](C)(C)C(C)(C)C	1717.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-1efacc4902b7b81fe0b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9400000000-a1e787086e0f94bb3380	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-5-Hydroxy-4-octanone 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 - (±)-5-Hydroxy-4-octanone 10V, Positive-QTOF	splash10-0002-0900000000-2bb37e5192e43e2f5fbf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Positive-QTOF	splash10-0005-9600000000-fb134e048a0d0b30cc7f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Positive-QTOF	splash10-0006-9000000000-732765acdc98a3aef304	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Negative-QTOF	splash10-0006-1900000000-bf23c51d3c2c046df092	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Negative-QTOF	splash10-0006-9700000000-3368644c3ce5f5d78e9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Negative-QTOF	splash10-006x-9000000000-c3b3cf1f9db53d31510d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Positive-QTOF	splash10-0adj-9500000000-428e8dd81e4bbcc9f8b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Positive-QTOF	splash10-0abc-9000000000-2f9e3aed0f6f29ef0912	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Positive-QTOF	splash10-052f-9000000000-3d115057edd91e852bb9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 10V, Negative-QTOF	splash10-002f-2900000000-8d2cbb9a994a11c9c3bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 20V, Negative-QTOF	splash10-01b9-9100000000-57b5c8a36e137ba991f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-5-Hydroxy-4-octanone 40V, Negative-QTOF	splash10-0006-9000000000-88fdf9768bc78091488b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014142

KNApSAcK ID

Not Available

Chemspider ID

190557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

219794

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-5-Hydroxy-4-octanone (HMDB0035457)

MOL for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

3D MOL for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

3D SDF for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

3D-SDF for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

PDB for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

3D PDB for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

SMILES for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

INCHI for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

Structure for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

3D Structure for HMDB0035457 ((±)-5-Hydroxy-4-octanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra