Showing Compound (±)-5-Hydroxy-4-octanone (FDB014142)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:06 UTC

Update date

2015-07-20 23:05:19 UTC

Primary ID

FDB014142

Secondary Accession Numbers

FDB008108

Chemical Information

FooDB 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.

CAS Number

116296-89-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source

Predicted 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

Chemical Formula

C8H16O2

IUPAC name

5-hydroxyoctan-4-one

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

Isomeric SMILES

CCCC(O)C(=O)CCC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

Classification

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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Not Available
Boiling Point	Bp4 62-63°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.92	DFC
Refractive Index	n20D 1.4290	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Hydroxy-4-octanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9000000000-1efacc4902b7b81fe0b2	Spectrum
Predicted GC-MS	5-Hydroxy-4-octanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9400000000-a1e787086e0f94bb3380	Spectrum
Predicted GC-MS	5-Hydroxy-4-octanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Hydroxy-4-octanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-2bb37e5192e43e2f5fbf	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9600000000-fb134e048a0d0b30cc7f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-732765acdc98a3aef304	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-bf23c51d3c2c046df092	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9700000000-3368644c3ce5f5d78e9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-c3b3cf1f9db53d31510d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0adj-9500000000-428e8dd81e4bbcc9f8b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-2f9e3aed0f6f29ef0912	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-3d115057edd91e852bb9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-2900000000-8d2cbb9a994a11c9c3bd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-9100000000-57b5c8a36e137ba991f4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-88fdf9768bc78091488b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

190557

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

219794

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35457

CRC / DFC (Dictionary of Food Compounds) ID

DCC30-L:JOF57-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-5-Hydroxy-4-octanone (FDB014142)

Structure for FDB014142 ((±)-5-Hydroxy-4-octanone)