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Compound Summary

General Compound Information

3-mercapto-2-pentanone

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Description

3-Mercapto-2-pentanone is a ketone.

Synonyms

3-Mercapto-2-pentanone; 67633-97-0; 2-Pentanone, 3-mercapto-; 3-sulfanylpentan-2-one; 3-Mercaptopentan-2-one;

FEMA No. 3300;3-mercapto-2-penanone;QI84S5GN0K;EINECS 266-799-5;UNII-QI84S5GN0K;3-sulanylpentan-2-one;SCHEMBL758856;DTXSID1047445;FEMA 3300;CHEBI:173443;3-Sulfanyl-2-pentanone, AldrichCPR;MFCD02093290;AKOS006227802;3-MERCAPTO-2-PENTANONE [FHFI];(+/-)-3-MERCAPTO-2-PENTANONE;LS-13069;FT-0615949;M2026;D91570;A835832;W-104707;Q27287278;

FlavorDB ID

2902

PUBCHEM ID

Molecular Weight

118.2 Molecular Formula

C5H10OS

Openeye Can Smiles

CCC(C(=O)C)S

IUPAC Inchikey

SZECUQRKLXRGSJ-UHFFFAOYSA-N

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Similarity

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

Food Additive Safety (OFAS)
3-MERCAPTO-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: 3-Mercaptopentan-2-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

Output ID	SPECIES	Route	Duration Days	END POINT	QUALIFIER	VALUE	UNIT	EFFECT	Toxicity
2042	Rat	Not reported	90	NOEL	=	1.9	mg/kg bw/day	not reported	not reported

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

Reference value information of this compound is not available!

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA CEF	2010	2042	No data

EFSA Outputs

Output ID	Title	DOI	Published
2042	Scientific Opinion on Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009). EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)	doi:10.2903/j.efsa.2010.1337	05Oct2010

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

3-mercapto-2-pentanone

Description

3-Mercapto-2-pentanone is a ketone.

Synonyms

3-Mercapto-2-pentanone; 67633-97-0; 2-Pentanone, 3-mercapto-; 3-sulfanylpentan-2-one; 3-Mercaptopentan-2-one;

FlavorDB ID

2902

PUBCHEM ID

62237

Molecular Weight

118.2

Molecular Formula

C5H10OS

Openeye Can Smiles

CCC(C(=O)C)S

IUPAC Inchikey

SZECUQRKLXRGSJ-UHFFFAOYSA-N

Network

Shown in network

Similarity

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Content

Compound Summary

3-mercapto-2-pentanone

Description

3-Mercapto-2-pentanone is a ketone.

Synonyms

3-Mercapto-2-pentanone; 67633-97-0; 2-Pentanone, 3-mercapto-; 3-sulfanylpentan-2-one; 3-Mercaptopentan-2-one;

FlavorDB ID

2902

PUBCHEM ID

62237

Molecular Weight

118.2

Molecular Formula

C5H10OS

Openeye Can Smiles

CCC(C(=O)C)S

IUPAC Inchikey

SZECUQRKLXRGSJ-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

OpenFoodTox: component 3-Mercaptopentan-2-one