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Receptors

Compound Summary

General Compound Information

3-octanone

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Description

3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.

Synonyms

3-Octanone; Octan-3-one; 106-68-3; Ethyl amyl ketone; Ethyl pentyl ketone;

Amyl ethyl ketone;Ethyl n-pentyl ketone;n-Octanone-3;Ethyl n-amyl ketone;3-Oxooctane;Ethyl n-amylketone;2-Heptanone, methyl-;FEMA No. 2803;n-AMYL ETHYL KETONE;NSC 60161;EAK;DTXSID3041954;CHEBI:80946;NSC-60161;79173B4107;3-Octanone (natural);HSDB 5371;EINECS 203-423-0;UN2271;BRN 1700021;methylheptanone;AI3-36116;CCRIS 8808;1-ethyl hexanal;3-octanon;octane-3-one;octan-6-one;MFCD00009515;UNII-79173B4107;3-OCTANONE [MI];OCTANONE, 3-;3-Octanone, >=98%;SCHEMBL5593;3-OCTANONE [FHFI];3-OCTANONE [HSDB];Ethyl amyl ketone [UN2271] [Flammable liquid];WLN: 5V2;3-Octanone, analytical standard;3-Octanone, >=98%, FG;CHEMBL2269087;DTXCID1021954;FEMA 2803;NSC60161;ZINC1690036;Tox21_301208;BBL011431;LMFA12000055;STL146538;AKOS005720776;NCGC00248338-01;NCGC00255105-01;CAS-106-68-3;VS-02948;3-Octanone, natural (US), >=97%, FG;FT-0616282;O0122;C17145;EN300-396111;A801482;Ethyl amyl ketone [UN2271] [Flammable liquid];J-001627;Q18349104;

FlavorDB ID

2553

PUBCHEM ID

Molecular Weight

128.21 Molecular Formula

C8H16O

Openeye Can Smiles

CCCCCC(=O)CC

IUPAC Inchikey

RHLVCLIPMVJYKS-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	mouldy		water	details
smell	mouldy	3.044e-1 µmol/L	water	details

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Food Additive Safety (OFAS)
3-OCTANONE is used for FLAVORING AGENT OR ADJUVANT. More food additive safty information please view GRAS report.

EFSA's chemical Hazards Database : OpenFoodTox
This compound is found in OpenFoodTox with the name: Octan-3-one

Reference point : Defined point on an experimental dose–response relationship for the critical effect. This term is synonymous to Point of departure (USA). Reference points include the lowest or no observed adverse effect level (LOAEL/NOAEL) or benchmark dose lower confidence limit (BDML), used to derive a reference value or Margin of Exposure in human and animal health risk assessment. In the ecological area, these include lethal dose (LD50), effect concentration (EC5/ECx), no (adverse) effect concentration/dose (NOEC/NOAEC/NOAED), no (adverse) effect level (NEL/NOAEL), hazard concentration (HC5/HCx) derived from a Species Sensitivity Distributions (SSD) for the ecosystem (EFSA Scientific Committee,2018). Citation: DOI 10.5281/zenodo.4740174

Reference point information of this compound is not available!

Reference Value

Reference Value : The estimated maximum dose (on a body mass basis) or the concentration of an agent to which an individual may be exposed over a specified period without appreciable risk. Reference values are established by applying an uncertainty factor to the reference point. Examples of reference values in human health include acceptable daily intake (ADI) for food and feed additives, and pesticides, tolerable upper intake levels (UL) for vitamins and minerals, and tolerable daily intake (TDI) for contaminants and food contact materials. For acute effects and operators, the acute reference dose (ARfD) and the acceptable operator exposure level (AOEL). In animal health and the ecological area, these include safe feed concentrations and the Predicted no effect concentration (PNEC) respectively (EFSA Scientific Committee, 2018). Citation: DOI 10.5281/zenodo.4740174

OUTPUT ID	ASSESSMENT	QUALIFIER	VALUE	UNIT	POPULATION
2700	MSI/FC	=	0.3	mg/kg	Pigs
2700	MSI/FC	=	0.3	mg/kg	Poultry
2700	MSI/FC	=	0.5	mg/kg	Animal not used for food production - unspecified
2700	MSI/FC	=	0.5	mg/kg	Aquatic animal not used for food production - unspecified
2700	MSI/FC	=	0.5	mg/kg	Cattle
2700	MSI/FC	=	0.5	mg/kg	Salmons

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA FEEDAP	2015	2700	Ambiguous

EFSA Outputs

Output ID	Title	DOI	Published
2700	Safety and efficacy of saturated and unsaturated aliphatic secondary alcohols, ketones and esters with esters containing secondary alcohols belonging to chemical group 5 when used as flavourings for all animal species	doi:10.2903/j.efsa.2015.4268	10Nov2015

Receptors

Receptor information of this compound is not available!

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive

Content

Compound Summary

3-octanone

Description

Synonyms

3-Octanone; Octan-3-one; 106-68-3; Ethyl amyl ketone; Ethyl pentyl ketone;

FlavorDB ID

2553

PUBCHEM ID

246728

Molecular Weight

128.21

Molecular Formula

C8H16O

Openeye Can Smiles

CCCCCC(=O)CC

IUPAC Inchikey

RHLVCLIPMVJYKS-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

3-octanone

Description

Synonyms

3-Octanone; Octan-3-one; 106-68-3; Ethyl amyl ketone; Ethyl pentyl ketone;

FlavorDB ID

2553

PUBCHEM ID

246728

Molecular Weight

128.21

Molecular Formula

C8H16O

Openeye Can Smiles

CCCCCC(=O)CC

IUPAC Inchikey

RHLVCLIPMVJYKS-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

OpenFoodTox: component Octan-3-one

GC-MS Spectrum