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Compound Summary

General Compound Information

1-octen-3-one

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Description

1-Octen-3-one is an olefinic compound. It derives from an acrylic acid.

Synonyms

1-OCTEN-3-ONE; Oct-1-en-3-one; 4312-99-6; Vinyl amyl ketone; Amyl vinyl ketone;

Pentyl vinyl ketone;n-Amyl vinyl ketone;FEMA No. 3515;1-octene-3-one;n-pentyl vinyl ketone;7LT7Z4Q9XR;DTXSID5047162;CHEBI:88900;EINECS 224-327-5;UNII-7LT7Z4Q9XR;AI3-37821;Octen-3-one, 1;SCHEMBL84084;1-Octen-3-one, 96%;SCHEMBL6081600;CHEMBL3186486;DTXCID3027162;FEMA 3515;1-OCTEN-3-ONE [FHFI];ZINC1850834;1-Octen-3-one, analytical standard;Tox21_302710;BBL103313;LMFA12000011;MFCD00036558;STL557123;AKOS007930624;DS-8605;NCGC00256809-01;CAS-4312-99-6;1-octen-3-one (50% in 1-octen-3-ol);DB-003194;FT-0608182;O0382;D71008;A826166;Q5074300;1-Octen-3-one, 50 wt. % in 1-octen-3-ol, stabilized, FG;

FlavorDB ID

2479

PUBCHEM ID

Molecular Weight

126.2 Molecular Formula

C8H14O

Openeye Can Smiles

CCCCCC(=O)C=C

IUPAC Inchikey

KLTVSWGXIAYTHO-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	mushroom-like	5.321e-6 µmol/L	wheat bread crust	details
smell	mushroom-like	3.631e-6 µmol/L	mushroom beef broth	details
smell	mushroom-like	4.754e-7 µmol/L	rapeseed oil soybean oil	details
smell		3.000e+0 µg/kg	clarified butter	details
smell	mushroom-like	3.170e-7 µmol/L		details
smell	mushroom-like	1.268e-4 µmol/L		details
smell	mushroom-like	2.853e-4 µmol/L		details
smell	mushroom-like	1.981e-2 µmol/L	bartlett pear brandy	details
smell	mushroom-like, metallic	3.803e-10 µmol/L		details
smell	mushroom-like	1.268e-4 µmol/L	chicken egg omlette	details
smell		1.268e-4 µmol/L	blanched prawn fried prawn	details
smell	mushroom-like	1.268e-4 µmol/L	tomato	details
smell		2.300e-1 µg/kg	gluten-free rice bread wheat bread	details
smell	mushroom-like	1.268e-4 µmol/L	jackfruit pulp	details
smell	mushroom-like	1.268e-4 µmol/L	cempedak	details
smell	mushroom-like	1.268e-4 µmol/L	green tea	details
smell	mushroom like		water	details
smell	mushroom like	2.379e-5 µmol/L	water	details

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

Food Additive Safety (OFAS)
1-OCTEN-3-ONE 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: Oct-1-en-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
2850	TTC Cramer Class II	=	9	µg/kg bw/day	Consumers
2903	TTC Cramer Class II	=	9	µg/kg bw/day	Consumers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA CEF	2012	2146	Ambiguous
EFSA CEF	2016	2850	Negative
EFSA CEF	2017	2903	Negative

EFSA Outputs

Output ID	Title	DOI	Published
2146	Scientific Opinion on Flavouring Group Evaluation 205 (FGE.205): Consideration of genotoxicity data on representatives for 13 alpha,beta-unsaturated aliphatic ketones with terminal double bonds and precursors from chemical subgroup 1.2.2 of FGE.19 by EFSA.	doi:10.2903/j.efsa.2012.2902	19Oct2012
2850	Scientific opinion of Flavouring Group Evaluation 205 Revision 1 (FGE.205Rev1): consideration of genotoxicity data on representatives for 13 alfa,beta-unsaturated aliphatic ketones with terminal double bonds and precursors from chemical subgroup 1.2.2 of FGE.19	doi:10.2903/j.efsa.2016.4535	22Jul2016
2903	Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4	doi:10.2903/j.efsa.2017.4662	26Jan2017

Receptors

Receptor information of this compound is not available!

GC-MS Consensus Spectra

GC-MS Consensus Spectra information of this compound is not available!

Content

Compound Summary

1-octen-3-one

Description

1-Octen-3-one is an olefinic compound. It derives from an acrylic acid.

Synonyms

1-OCTEN-3-ONE; Oct-1-en-3-one; 4312-99-6; Vinyl amyl ketone; Amyl vinyl ketone;

FlavorDB ID

2479

PUBCHEM ID

61346

Molecular Weight

126.2

Molecular Formula

C8H14O

Openeye Can Smiles

CCCCCC(=O)C=C

IUPAC Inchikey

KLTVSWGXIAYTHO-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

1-octen-3-one

Description

1-Octen-3-one is an olefinic compound. It derives from an acrylic acid.

Synonyms

1-OCTEN-3-ONE; Oct-1-en-3-one; 4312-99-6; Vinyl amyl ketone; Amyl vinyl ketone;

FlavorDB ID

2479

PUBCHEM ID

61346

Molecular Weight

126.2

Molecular Formula

C8H14O

Openeye Can Smiles

CCCCCC(=O)C=C

IUPAC Inchikey

KLTVSWGXIAYTHO-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

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Reference Details

OpenFoodTox: component Oct-1-en-3-one