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

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1-Butanethiol

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Catalog Number

ACM109795

Product Name

1-Butanethiol

Structure

CAS

109-79-5

Category

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%

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