CAS 110-66-7 1-Pentanethiol - Materials / Alfa Chemistry

NAVIGATION

1-Pentanethiol

PRICE INQUIRY

Catalog Number

ACM110667

CAS Number

110-66-7

Product Name

1-Pentanethiol

Structure

Category

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

Synonyms

Pentyl mercaptan

Description

Amyl mercaptan appears as a clear colorless to light-yellow liquid with an offensive odor. Flash point 65°F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. May be toxic by inhalation.;Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;Colourless liquid; Meaty aroma;Water-white to yellowish liquid with a strong, garlic-like odor.

IUPAC Name

pentane-1-thiol

Molecular Weight

104.22

Molecular Formula

C5H12S

Canonical SMILES

CCCCCS

InChI

InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChI Key

ZRKMQKLGEQPLNS-UHFFFAOYSA-N

Boiling Point

248 °F at 760 mm Hg (USCG, 1999);126.6 °C;126.6 °C;at 61.3kPa: 126.6 °C;260°F

Melting Point

-105 °F (USCG, 1999);-75.7 °C;-75.7 °C;-75.69 °C;-75.7°C;-75.7 °C;-104°F

Flash Point

65 °F (USCG, 1999);18 °C (64 °F) - closed cup;65 °F (18 °C) (Open cup);18 °C;(oc) 65°F

Density

0.8392 at 77 °F (USCG, 1999);0.850 g/cu cm at 20 °C;Relative density (water = 1): 0.84;0.831-0.844;0.84

Solubility

Insoluble (NIOSH, 2016);0.00 M;0.156 mg/mL at 20 °C;In water, 156 mg/L at 20 °C;In water, 156 mg/L at 25 °C;Insoluble in water;Miscible with ethanol, ether;0.156 mg/mL at 20 °C;Solubility in water: none;Sparingly soluble in water;Soluble (in ethanol);Insoluble

Color/Form

Liquid;Water-white to yellowish liquid ...;Water-white to light-yellow liquid;Colorless liquid

Complexity

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

203-789-1

Exact Mass

104.0659

Formal Charge

Heat of Vaporization

-171 Btu/lb = -94.9 cal/g = -3.97X10+5 J/kg

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

1521

Isotope Atom Count

Log P

log Kow = 2.74 (est)

Monoisotopic Mass

104.0659

Odor

Penetrating, unpleasant odor;Meaty odor;Strong, offensive odor;... Strong garlic-like odor.

Other Experimental

BP: 123-124 °C;Specific gravity: 0.857 at 20 °C/4 °C;Liquid molar volume = 0.124405 cu m/kmol. Heat of formation = -1.0979X10+8 J/kmol. Heat of fusion = 1.7531X10+7 J/kmol at melting point.;Heat of combustion = -3.5657X10+9 J/kmol;Bulk density = 6.99 lb/gal; density: 0.83-0.84 at 20 °C; mercaptan content greater than 90%; initial BP above 104.0 °C, final below 120 °C ... These properties vary with proportions of isomers;Henry's Law constant = 1.2X10-2 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 4.56X10-11 cu cm/molec-sec at 25 °C (est)

Refractive Index

Index of refraction: 1.4499 at 20 °C/D;1.441-1.450

Rotatable Bond Count

RTECS Number

SA3150000

Stability

Stable under recommended storage conditions.

Topological Polar Surface Area

1 Å²

UNII

9A3YK965F3

UN Number