1-Butanethiol

Base Information

• Chemical Name: 1-Butanethiol
• CAS No.: 109-79-5
• Molecular Formula: C4H10S
• Molecular Weight: 90.1894
• Hs Code.: 2930909090
• European Community (EC) Number: 203-705-3
• ICSC Number: 0018
• UN Number: 2347
• UNII: 77OY909F30
• DSSTox Substance ID: DTXSID6026824
• Nikkaji Number: J1.970D
• Wikipedia: 1-Butanethiol
• Wikidata: Q195823
• Metabolomics Workbench ID: 44818
• ChEMBL ID: CHEMBL3188256
• Mol file: 109-79-5.mol

Synonyms:butanethiol;n-butyl mercaptan;n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd;n-butyl mercaptan, 14C,1-(35)S-labeled cpd;n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd;n-butyl mercaptan, Ag(+1) salt;n-butyl mercaptan, copper (+1) salt;n-butyl mercaptan, geranium (+2) salt;n-butyl mercaptan, lead (+2) salt;n-butyl mercaptan, lithium salt;n-butyl mercaptan, molybdenum (+3) salt;n-butyl mercaptan, potassium salt;n-butyl mercaptan, silver (+2) salt;n-butyl mercaptan, sodium salt;n-butyl mercaptan, tin (+2) salt

Chemical Property of 1-Butanethiol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 46.3mmHg at 25°C
• Melting Point: -116 °C(lit.)
• Refractive Index: 1.443
• Boiling Point: 98.2 °C at 760 mmHg
• Flash Point: 12.8 °C
• PSA: 38.80000
• Density: 0.84 g/cm³
• LogP: 1.71630
• Water Solubility.: 0.60 g/100 mL. Slightly soluble
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 90.05032149
• Heavy Atom Count: 5
• Complexity: 13.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F:Flammable;;
• Statements: R11:; R21/22:
• Safety Statements: S16:; S33:; S36/37:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CCCCS
• Inhalation Risk: A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the thyroid. Exposure far above the OEL could cause effects on the nervous system and lowering of consciousness.

Technology Process of 1-Butanethiol

There total 152 articles about 1-Butanethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

butyl ethyldithiocarbamate (83962-20-3) → n-butanethiol (109-79-5) + Ethyl isothiocyanate (542-85-8)

Guidance literature:

at 250 - 260 ℃;

Reference yield: 83.0%

n-Butyl chloride (109-69-3) + 3-mercaptopropionic acid (107-96-0) → n-butanethiol (109-79-5) + Dibutyl sulfide (544-40-1) + 3-(butylthio)propionic acid (22002-73-9) + butyl 3-(butylthio)propanoate (121118-59-0)

Guidance literature:

With sodium hydroxide; In ethanol; at 140 ℃; for 0.166667h; Further byproducts.; microwave irradiation;

DOI:10.1515/znb-2007-1014

Reference yield: 37.9%

dibutyl tetrasulfide (5943-36-2) → thiophene (188290-36-0,8014-23-1,25233-34-5) + 5-methyl-[1,2]dithiole-3-thione (3354-40-3) + n-butanethiol (109-79-5) + Dibutyl sulfide (544-40-1)

Guidance literature:

at 450 ℃; for 0.0236111h; Product distribution; Mechanism; thermolysis of var. dibutyl polysulfides (C₄H₉)S_n (n = 2, 3); var. temp.;

upstream raw materials:

thirane

diethyl ether

phenyllithium

trimethylene sulphide

Downstream raw materials:

2-(butylthio)ethanamine

1-(1-butylthio)-2-phenylethane

butyl-(2,4-diphenyl-butyl)-sulfide

Dibutyl sulfide

Refernces

• 1、 Leal, Joao P.. "Standard enthalpies of formation of Li, Na, K, and Cs thiolates". . p. 441 - 446. Retrieved 2010.
• 2、 Gore, Sangram,Ukhanov, Kirill,Herbivo, Cyril,Asad, Naeem,Bobkov, Yuriy V.,Martens, Jeffrey R.,Dore, Timothy M.. "Photoactivatable Odorants for Chemosensory Research". . p. 2516 - 2528. Retrieved 2020/10/02.
• 3、 Chauvin, Jean-Philippe R.,Griesser, Markus,Pratt, Derek A.. "Hydropersulfides: H-Atom Transfer Agents Par Excellence". supporting information. p. 6484 - 6493. Retrieved 2017/09/12.