CAS 109-79-5 1-Butanethiol - Materials / Alfa Chemistry

NAVIGATION

1-Butanethiol

PRICE INQUIRY

Catalog Number

ACM109795

CAS Number

109-79-5

Product Name

1-Butanethiol

Structure

Category

Self-Assembly Materials; Solubility Enhancing Reagents; Self Assembly and Contact Printing Materials

Synonyms

Butanethiol

Description

Butyl mercaptan appears as a clear, colorless liquid with a strong skunk-like odor. Flash point in range -18 to 43°F. Less dense than water and slightly soluble in water. Vapors heavier than air.;Liquid;Liquid;COLOURLESS-TO-YELLOW LIQUID WITH CHARACTERISTIC ODOUR.;colourless to pale yellow liquid with garlic or skunk-like odour;pale yellow liquid;Colorless liquid with a strong, garlic-, cabbage-, or skunk-like odor.;Colorless liquid with a strong, garlic-, cabbage-, or skunk-like odor.

IUPAC Name

butane-1-thiol

Molecular Weight

90.19

Molecular Formula

C4H10S

Canonical SMILES

CCCCS

InChI

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

InChI Key

WQAQPCDUOCURKW-UHFFFAOYSA-N

Boiling Point

229.3 °F at 760 mm Hg (USCG, 1999);98.5 °C;97.2 - 101.7 °C;98 °C;209°F;209°F

Melting Point

-176.2 °F (USCG, 1999);-115.7 °C;Fp -119 °;-115.9 °C;-119°C;-116 °C;176.2°F;-176°F

Flash Point

55 °F (USCG, 1999);35 °F (2 °C) (Closed cup);2 °C c.c.;55°F;35°F

Density

0.841 at 68 °F (USCG, 1999);d254 0.84;0.83679 at 25 °C/4 °C;Relative density (water = 1): 0.83;0.842-0.847;1.050-1.055;0.83;0.83

Solubility

0.06 % (NIOSH, 2016);0.01 M;0.597 mg/mL at 20 °C;Slightly soluble in chloroform;Very soluble in alcohol, ether, liquid hydrogen sulfide;In water, 595 mg/L at 25 °C;0.597 mg/mL at 20 °C;Solubility in water, g/100ml: 0.06;0.6 g in 100 ml water; slightly soluble in oils;1 ml in 1 ml 95% alcohol (in ethanol);slightly soluble in water; soluble in n-hexane;0.06%

Application

1-Butanethiol, also known as butyl mercaptan, is a volatile, highly flammable liquid that appears clear to yellowish in color. It is characterized by its extremely strong and foul odor, reminiscent of garlic, cabbage, or skunk, making it detectable in the air at very low concentrations. The primary purpose of 1-butanethiol is to serve as a solvent and an intermediate in the production of insecticides and herbicides. Additionally, its potent odor makes it useful as a gas odorant, allowing for the easy detection of gas leaks.

Color/Form

Colorless liquid;Mobile liquid

Complexity

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

203-705-3

Exact Mass

90.0503

Formal Charge

Heat of Vaporization

154.0 Btu/lb = 85.58 cal/g = 3.583x10+5 J/kg

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

0018

Isotope Atom Count

Log P

2.28 (LogP);2.28;log Kow = 2.28;2.28;2.28

MeSH Entry Terms

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

Monoisotopic Mass

90.0503

Odor

Strong, obnoxious odor;Heavy skunk odor;Strong, garlic-, cabbage-, or skunk like odor.

Other Experimental

Forms azeotropic mixture with butyl alcohol (bp: 97.8 °C; 85.16% butanethiol) & with butyl alcohol and water; mobile;Liq-water interfacial tension: 30 dynes/cm= 0.030 N/m @ 20 °C (estimated);Conversion factor: 1 PPM= 3.96 mg/cu m;Henry's Law constant = 4.54X10-3 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 5.10X10-11 cu cm/molc sec at 25 °C

Refractive Index

n25D 1.4403;MAX ABSORPTION (ISOOCTANE): 225-230 NM (LOG E= 2.20); INDEX OF REFRACTION: 1.4440 @ 20 °C/D;Index of refraction = 1.4440 at 20 °C/D;1.444-1.452;1.503-1.513

Rotatable Bond Count

RTECS Number

EK6300000

Topological Polar Surface Area

1 Å²

UNII

77OY909F30

UN Number

2347;2347;2347;2347;2347

Vapor Density

3.1 (Air = 1);Relative vapor density (air = 1): 3.1

Vapor Pressure