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Compound Summary

General Compound Information

3-mercapto-3-methyl-1-butanol

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Description

3-methyl-3-sulfanylbutan-1-ol is an alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine. It has a role as a plant metabolite and a mammalian metabolite. It is an alkanethiol, a primary alcohol and a volatile organic compound.

Synonyms

3-Mercapto-3-methyl-1-butanol; 34300-94-2; 3-methyl-3-sulfanylbutan-1-ol; 3-Mercapto-3-methylbutan-1-ol; 3-Mercapto-3-methylbutanol;

1-Butanol, 3-mercapto-3-methyl-;3-Methyl-3-sulfanyl-1-butanol;FEMA no. 3854;3-mercapto-3-methyl-butan-1-ol;3-Mercapto-3-methyl butyl alcohol;3-Mercapto-3-methyl-1-butanol [FHFI];3-Methyl-3-sulfanylbutanol-1-ol;1RF3LN9685;UNII-1RF3LN9685;3-mercapto-3-methyl butanol;SCHEMBL334236;FEMA 3854;3-methyl-3-sulfanyl-butan-1-ol;DTXSID50187870;CHEBI:156142;3-Mercapto-3-methylbutanol-[d6];MFCD00101881;ZINC14589097;AKOS015897572;AS-59797;DB-105627;FT-0655714;M2433;3-Mercapto-3-methylbutan-1-ol, >=98%, FG;D91597;EN300-179774;A822156;Q14201168;

FlavorDB ID

2854

PUBCHEM ID

Molecular Weight

120.22 Molecular Formula

C5H12OS

Openeye Can Smiles

CC(C)(CCO)S

IUPAC Inchikey

GBCGIJAYTBMFHI-UHFFFAOYSA-N

Network

Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	meat-like, onion-like	2.495e-2 µmol/L		details
smell	meat-like, onion-like	6.987e-2 µmol/L		details
smell	sweaty, onion-like	3.494e-6 µmol/L		details
smell	kerosene, cat urine		water	details

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

Food Additive Safety (OFAS)
3-MERCAPTO-3-METHYL-1-BUTANOL 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-Mercapto-3-methylbutan-1-ol

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 CEF	2010	2042	Ambiguous
EFSA CEF	2011	2121	Ambiguous
EFSA CEF	2014	2496	Ambiguous
EFSA FAF	2020	3641	Negative

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
2121	Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): 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.08Rev3 (2011). EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)	doi:10.2903/j.efsa.2011.2459	09Dec2011
2496	Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the 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.08Rev5 (2012)	doi:10.2903/j.efsa.2014.3707	13Jun2014
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

3-mercapto-3-methyl-1-butanol

Description

Synonyms

3-Mercapto-3-methyl-1-butanol; 34300-94-2; 3-methyl-3-sulfanylbutan-1-ol; 3-Mercapto-3-methylbutan-1-ol; 3-Mercapto-3-methylbutanol;

FlavorDB ID

2854

PUBCHEM ID

520682

Molecular Weight

120.22

Molecular Formula

C5H12OS

Openeye Can Smiles

CC(C)(CCO)S

IUPAC Inchikey

GBCGIJAYTBMFHI-UHFFFAOYSA-N

Network

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Similarity

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Content

Compound Summary

3-mercapto-3-methyl-1-butanol

Description

Synonyms

3-Mercapto-3-methyl-1-butanol; 34300-94-2; 3-methyl-3-sulfanylbutan-1-ol; 3-Mercapto-3-methylbutan-1-ol; 3-Mercapto-3-methylbutanol;

FlavorDB ID

2854

PUBCHEM ID

520682

Molecular Weight

120.22

Molecular Formula

C5H12OS

Openeye Can Smiles

CC(C)(CCO)S

IUPAC Inchikey

GBCGIJAYTBMFHI-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

Reference Details

Reference Details

Reference Details

OpenFoodTox: component 3-Mercapto-3-methylbutan-1-ol