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Compound Summary

General Compound Information

1-pentanethiol

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Description

1-Pentanethiol is an alkanethiol.

Synonyms

1-Pentanethiol; Pentane-1-thiol; 110-66-7; n-Amyl mercaptan; Pentyl mercaptan;

AMYL MERCAPTAN;Pentanethiol;Amyl thioalcohol;Pentalarm;Amyl sulfhydrate;Amyl hydrosulfide;Pentylmercaptan;Thioamyl alcohol;n-Pentylmercaptan;1-Mercaptopentane;Mercaptan amylique;n-Pentyl mercaptan;n-Thioamyl alcohol;1-pentylthiol;1-Pentanthiol;Mercaptan amilique;9A3YK965F3;1-Pentanethiol, 98%;Amyl mercaptans;Caswell No. 642A;Mercaptan amilique [French];Mercaptan amylique [French];HSDB 468;EINECS 203-789-1;EPA Pesticide Chemical Code 100701;BRN 1730979;thiopentane;UNII-9A3YK965F3;1-pentane thiol;1-pentane-thiol;PENTANETHIOL, 1-;SCHEMBL37855;4-01-00-01653 (Beilstein Handbook Reference);UN 1111 (Salt/Mix);AMYL MERCAPTAN [HSDB];CH3(CH2)4SH;1-PENTANETHIOL [FHFI];N-AMYL MERCAPTAN [MI];DTXSID9041605;CHEBI:173322;AMY19243;ZINC3860664;MFCD00004907;AKOS015897629;LS-13099;DB-021330;FT-0608200;P0053;EN300-125882;A802231;J-505046;Q3824464;

FlavorDB ID

3644

PUBCHEM ID

Molecular Weight

104.22 Molecular Formula

C5H12S

Openeye Can Smiles

CCCCCS

IUPAC Inchikey

ZRKMQKLGEQPLNS-UHFFFAOYSA-N

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Similarity

CATEGORY	QUALITY	THRESHOLD	OCCURENCE	REFERENCE
smell	burned, rubber-like, sulfury	3.742e-7 µmol/L		details

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database
IDENTIFICATION AND USE: Amyl mercaptan is a liquid. It is used as an intermediate in the synthesis of organic sulfur compounds and as a synthetic flavoring agent. It is the chief constituent of the odorant used in gas lines to locate leaks. HUMAN STUDIES: Potential symptoms of overexposure include headache, nausea, dizziness, vomiting, diarrhea, dermatitis, skin sensitization, and irritation of eyes, skin, nose, throat, and respiratory system. ANIMAL STUDIES: No skin irritation was reported in rabbits after a 24 hr exposure, but marked eye irritation in rabbits lasted for 3 days. A range-finding study found inhalation of 2000 ppm for 4 hr killed two to four rats out of six exposed. In rats, amyl mercaptan produced stomach ulcers and adrenal gland damage at dosages that cause 70-100% mortality in 5 days.
Source: DrugBank or Hazardous Substances Data Bank (HSDB)

Food Additive Safety (OFAS)
1-PENTANETHIOL 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: Pentane-1-thiol

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

Reference value information of this compound is not available!

Genotoxicity

Author	YEAR	OUTPUT ID	Genotoxicity
EFSA AFC	2009	2318	Not determined
EFSA CEF	2010	2007	Not determined
EFSA CEF	2010	2056	Not determined
EFSA CEF	2011	2082	Not determined
EFSA CEF	2012	2117	Not determined
EFSA CEF	2012	2141	Not determined

EFSA Outputs

Output ID	Title	DOI	Published
2007	Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30	doi:10.2903/j.efsa.2010.1021	19Jul2010
2056	Flavouring Group Evaluation 8, Revision 2 (FGE.08Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30	doi:10.2903/j.efsa.2010.1408	25Nov2010
2082	Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30	doi:10.2903/j.efsa.2011.1988	11May2011
2117	Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 301	doi:10.2903/j.efsa.2012.2455	02Feb2012
2141	Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30	doi:10.2903/j.efsa.2012.2837	18Jul2012
2318	Flavouring Group Evaluation 8 (FGE.08): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20	doi:10.2903/j.efsa.2009.986	11Mar2009

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

1-pentanethiol

Description

1-Pentanethiol is an alkanethiol.

Synonyms

1-Pentanethiol; Pentane-1-thiol; 110-66-7; n-Amyl mercaptan; Pentyl mercaptan;

FlavorDB ID

3644

PUBCHEM ID

8067

Molecular Weight

104.22

Molecular Formula

C5H12S

Openeye Can Smiles

CCCCCS

IUPAC Inchikey

ZRKMQKLGEQPLNS-UHFFFAOYSA-N

Network

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Similarity

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Content

Compound Summary

1-pentanethiol

Description

1-Pentanethiol is an alkanethiol.

Synonyms

1-Pentanethiol; Pentane-1-thiol; 110-66-7; n-Amyl mercaptan; Pentyl mercaptan;

FlavorDB ID

3644

PUBCHEM ID

8067

Molecular Weight

104.22

Molecular Formula

C5H12S

Openeye Can Smiles

CCCCCS

IUPAC Inchikey

ZRKMQKLGEQPLNS-UHFFFAOYSA-N

Network

Shown in network

Similarity

Show/Hide similarity panel

Reference Details

OpenFoodTox: component Pentane-1-thiol

GC-MS Spectrum