ContaminantDB: 1-BUTANETHIOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:56 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004884

Identification

Common Name

1-BUTANETHIOL

Class

Small Molecule

Description

1-Butanethiol is found in animal foods. 1-Butanethiol is a flavouring agent. 1-Butanethiol is present in beef, Cheshire cheese, raw chicken and cooked potatoe

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Butyl mercaptan	HMDB
1-Butylthiol	HMDB
1-Mercaptobutane	HMDB
Bear skunk	HMDB
Butane-1-thiol	HMDB
Butanethiol	HMDB, MeSH
Butyl mercaptan	HMDB
Butyl thioalcohol	HMDB
Butylthiol	HMDB
FEMA 3478	HMDB
Mercaptan C4	HMDB
N-Butanethiol	HMDB
N-Butyl mercaptan	HMDB, MeSH
N-Butyl mercaptan, 1,2-(14)C,2-(35) S-labeled CPD	HMDB, MeSH
N-Butyl mercaptan, 14C,1-(35)S-labeled CPD	HMDB, MeSH
N-Butyl mercaptan, 2-(14)C,2-(35)S-labeled CPD	HMDB, MeSH
N-Butyl mercaptan, ag(+1) salt	HMDB, MeSH
N-Butyl mercaptan, copper (+1) salt	HMDB, MeSH
N-Butyl mercaptan, geranium (+2) salt	HMDB, MeSH
N-Butyl mercaptan, lead (+2) salt	HMDB, MeSH
N-Butyl mercaptan, lithium salt	HMDB, MeSH
N-Butyl mercaptan, molybdenum (+3) salt	HMDB, MeSH
N-Butyl mercaptan, potassium salt	HMDB, MeSH
N-Butyl mercaptan, silver (+2) salt	HMDB, MeSH
N-Butyl mercaptan, sodium salt	HMDB, MeSH
N-Butyl mercaptan, tin (+2) salt	HMDB, MeSH
N-Butyl thioalcohol	HMDB
N-Butylmercaptan	HMDB
N-Butylthiol	HMDB
N-C4H9SH	HMDB
Normal butyl thioalcohol	HMDB
Thiobutyl alcohol	HMDB

Chemical Formula

C₄H₁₀S

Average Molecular Mass

90.187 g/mol

Monoisotopic Mass

90.050 g/mol

CAS Registry Number

109-79-5

IUPAC Name

butane-1-thiol

Traditional Name

butanethiol

SMILES

CCCCS

InChI Identifier

InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

InChI Key

WQAQPCDUOCURKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.06 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.06	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.16 m³·mol⁻¹	ChemAxon
Polarizability	11.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-054o-9000000000-a6dc170a091918ad8ebd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-054o-9000000000-a6dc170a091918ad8ebd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-38925ee4986be533057a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-2c8931195c68fecc8111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-8dd6c489c186d5933822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-80366c7db7d0b5b47c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-d17a59485a19101bb39a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-74dda8912841aec47b87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-531ef776f2658efbb595	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-c15245c3ae5818f2f713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-b0336cfaef3fe02ff577	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-9000000000-5674c9f66c1431240aae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9dad4faebaa201504e70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-a78a12fe80d1c82aa4d4	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-054o-9000000000-82c51a7b87bcecf17695	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031322

FooDB ID

FDB003381

Phenol Explorer ID

Not Available

KNApSAcK ID

C00050484

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Butanethiol

Chemspider ID

7721

ChEBI ID

Not Available

PubChem Compound ID

8012

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1-BUTANETHIOL (CHEM004884)

Structure for CHEM004884: 1-BUTANETHIOL