1-Mercaptooctane

1-Mercaptooctane Basic information
Product Name:1-Mercaptooctane
Synonyms:2-methyl-2-hepthanethiol;n-Octanethiol;n-Octylthiol;Octane-1-thiol;Octanethiol-(1);octanethiol(non-specificname);octanethiolnormal;octylmercaptan(non-specificname)
CAS:111-88-6
MF:C8H18S
MW:146.29
EINECS:203-918-1
Product Categories:Industrial/Fine Chemicals;K00001
Mol File:111-88-6.mol
1-Mercaptooctane Structure
1-Mercaptooctane Chemical Properties
Melting point -49 °C
Boiling point 197-200 °C (lit.)
density 0.843 g/mL at 25 °C (lit.)
vapor pressure 0.3 hPa (20 °C)
refractive index n20/D 1.452(lit.)
Fp 55 °F
storage temp. Store below +30°C.
solubility 0.004g/l
form Liquid
pka10.55±0.10(Predicted)
Specific Gravity0.843 (20/4℃)
color Clear colorless
Odorat 0.10?%?in?dipropylene glycol. sulfurous
Odor Threshold0.0016ppm
Water Solubility Not miscible in water.
BRN 1733101
Exposure limitsNIOSH: Ceiling 0.5 ppm(3.0 mg/m3)
Stability:Stable. Incompatible with strong acids, strong oxidizing agents, alkali metals.
LogP4.21 at 20℃
CAS DataBase Reference111-88-6(CAS DataBase Reference)
NIST Chemistry Reference1-Octanethiol(111-88-6)
EPA Substance Registry System1-Octanethiol (111-88-6)
Safety Information
Hazard Codes F,N,Xn,Xi
Risk Statements 11-67-65-50/53-43-36/37-20-36/37/38
Safety Statements 7-16-57-45-36/37/39-29-26
RIDADR UN 1170 3/PG 2
WGK Germany 3
Autoignition Temperature240 °C
TSCA Yes
HazardClass 9
PackingGroup III
HS Code 29309070
Hazardous Substances Data111-88-6(Hazardous Substances Data)
ToxicityLD50 orally in Rabbit: 2000 - 2450 mg/kg
MSDS Information
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1-Mercaptooctane Usage And Synthesis
Chemical Propertiescolourless liquid
Uses1-Octanethiol can be used to improve charge injection by creating a monolayer of this material on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs).
UsesOT can be used as a sulfur precursor for the preparation of shell for CdSe/CdS quantum dots. It forms ligands that help in enhancing the power efficiency of hetero-junction nanorod sensitized solar cells as it enhances the electron extraction from the nanorod and TiO2 interface. OT based stabilized coating on copper nanoparticles (CuNPs) may be used in the dispersion of these colloidal particles in different sample solutions. It can be used to improve charge injection by creating a monolayer on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs).
DefinitionChEBI: Octane-1-thiol is an alkanethiol that is octane substituted by a thiol group at position 1.
Synthesis Reference(s)The Journal of Organic Chemistry, 37, p. 1532, 1972 DOI: 10.1021/jo00975a015
Synthetic Communications, 25, p. 2655, 1995 DOI: 10.1080/00397919508011812
Tetrahedron Letters, 31, p. 1397, 1990 DOI: 10.1016/S0040-4039(00)88815-2
General DescriptionA clear colorless liquid. Flash point 115°F. Insoluble in water and less dense than water. Used to make other chemicals.
Air & Water ReactionsFlammable. Insoluble in water.
Reactivity Profile1-Mercaptooctane is incompatible with the following: Oxidizers, reducing agents, strong acids & bases, alkali metals .
Health HazardTOXIC; may be fatal if inhaled, ingested or absorbed through skin. Inhalation or contact with some of these materials will irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
Fire HazardHIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion and poison hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
Purification MethodsPass the thiol through a column of alumina and work under N2, or Ar. Distil it under N2 and a vacuum. Store it under N2, or Ar in the dark. [Battacharyya et al. J Chem Soc, Faraday Trans 1 82 135 1986, Fletcher J Am Chem Soc 68 2727 1946]. [Beilstein 1 III 1710, 1 IV 1767.]
Sodium decane-1-sulfonate 4-HEXADECYLSULFONYLANILINE D-biotin-d-sulfoxide Didodecyl sulfide THIOCHOLESTEROL Octadecanethiol 1-Decanethiol α-Lipoic Acid 1,8-Octanedithiol 1-Nonanethiol 1-DODECANESULFONIC ACID SODIUM SALT 1-Mercaptooctane DI-N-OCTYL SULFIDE 1,9-Nonanedithiol 1-HEXADECANESULFONYL CHLORIDE 1-HEXADECANESULFONIC ACID SODIUM SALT 1-Dodecanethiol 1-OCTANESULFONIC ACID, SODIUM SALT, MONOHYDRATE

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