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Compound Summary

General Compound Information

4-mercapto-4-methyl-2-pentanone

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Description

4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.

Synonyms

19872-52-7; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methylpentan-2-one; 2-Pentanone, 4-mercapto-4-methyl-; 4-methyl-4-sulfanylpentan-2-one;

4-methyl-4-mercapto-2-pentanone;4-Methyl-4-mercaptopentan-2-one;4-Methyl-4-thiolpentan-2-one;4-Methyl-4-sulfanyl-2-pentanone;4-Sulfanyl-4-methylpentan-2-one;4-Sulphanyl-4-methylpentan-2-one;4-Methyl-4-mercapto-pentan-2-one;9524RG5ZQL;FEMA3997;4-Mercapto-4-methyl-pentan-2-one;EINECS 243-386-8;UNII-9524RG5ZQL;4-MMP;SCHEMBL869584;DTXSID8051839;FEMA NO. 3997;CHEBI:77856;ACT05878;ZINC5196459;LMFA12000335;MFCD00085208;AKOS006283682;2-MERCAPTO-2-METHYLPENTAN-4-ONE;AS-17349;DB-006870;FT-0600299;M3271;4-methyl-4-mercaptopentan-2-one, AldrichCPR;D95275;4-4 - mercaptoacetic - methyl ketone - 2 - e;4-MERCAPTO-4-METHYL-2-PENTANONE [FHFI];A925051;J-012835;Q27147464;

FlavorDB ID

3053

PUBCHEM ID

Molecular Weight

132.23 Molecular Formula

C6H12OS

Openeye Can Smiles

CC(=O)CC(C)(C)S

IUPAC Inchikey

QRNZMFDCKKEPSX-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell		4.538e-6 µmol/L	white wine	details
smell	black currant-like, sulfury	1.210e-5 µmol/L	green tea	details

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

Food Additive Safety (OFAS)
4-MERCAPTO-4-METHYL-2-PENTANONE 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: 4-Mercapto-4-methyl-2-pentanone

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
3641	TTC Cramer Class III	=	1.5	µg/kg bw/day	Consumers

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA AFC	2009	2319	Ambiguous
EFSA CEF	2011	2066	Ambiguous
EFSA CEF	2011	2120	Ambiguous
EFSA CEF	2018	3043	Not determined
EFSA FAF	2020	3641	Negative

EFSA Outputs

Output ID	Title	DOI	Published
2066	Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev1 (2009).	doi:10.2903/j.efsa.2011.1842	07Mar2011
2120	Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011).	doi:10.2903/j.efsa.2011.2458	19Dec2011
2319	Flavouring Group Evaluation 74 (FGE.74): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008). Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC)	doi:10.2903/j.efsa.2009.987	12Mar2009
3043	Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 61st meeting) structurally related to aliphatic and alicyclic mono-, di-, tri- and polysulphides with or without additional oxygenated functional groups from chemical group 20 evaluated by EFSA in FGE.08Rev5	doi:10.2903/j.efsa.2018.5167	20Mar2018
3641	Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and alpha,beta-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5	doi:10.2903/j.efsa.2020.6154	10Jun2020

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

4-mercapto-4-methyl-2-pentanone

Description

4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.

Synonyms

19872-52-7; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methylpentan-2-one; 2-Pentanone, 4-mercapto-4-methyl-; 4-methyl-4-sulfanylpentan-2-one;

FlavorDB ID

3053

PUBCHEM ID

88290

Molecular Weight

132.23

Molecular Formula

C6H12OS

Openeye Can Smiles

CC(=O)CC(C)(C)S

IUPAC Inchikey

QRNZMFDCKKEPSX-UHFFFAOYSA-N

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Content

Compound Summary

4-mercapto-4-methyl-2-pentanone

Description

4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.

Synonyms

19872-52-7; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methylpentan-2-one; 2-Pentanone, 4-mercapto-4-methyl-; 4-methyl-4-sulfanylpentan-2-one;

FlavorDB ID

3053

PUBCHEM ID

88290

Molecular Weight

132.23

Molecular Formula

C6H12OS

Openeye Can Smiles

CC(=O)CC(C)(C)S

IUPAC Inchikey

QRNZMFDCKKEPSX-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

OpenFoodTox: component 4-Mercapto-4-methyl-2-pentanone