ChemicalBook CAS DataBase List 111-88-6

111-88-6

Name	1-Mercaptooctane
CAS	111-88-6
EINECS(EC#)	203-918-1
Molecular Formula	C8H18S
MDL Number	MFCD00004912
Molecular Weight	146.29
MOL File	111-88-6.mol

Chemical Properties

Appearance	colourless liquid
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
pka	10.55±0.10(Predicted)
color	Clear colorless
Specific Gravity	0.843 (20/4℃)
Odor	at 0.10?%?in?dipropylene glycol. sulfurous
Stability:	Stable. Incompatible with strong acids, strong oxidizing agents, alkali metals.
Odor Threshold	0.0016ppm
Water Solubility	Not miscible in water.
BRN	1733101
Exposure limits	NIOSH: Ceiling 0.5 ppm(3.0 mg/m3)
InChI	1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey	KZCOBXFFBQJQHH-UHFFFAOYSA-N
SMILES	CCCCCCCCS
LogP	4.21 at 20℃
CAS DataBase Reference	111-88-6(CAS DataBase Reference)
NIST Chemistry Reference	1-Octanethiol(111-88-6)
EPA Substance Registry System	111-88-6(EPA Substance)

Safety Data

Hazard Codes	F,N,Xn,Xi
Risk Statements	R11:Highly Flammable. R67:Vapors may cause drowsiness and dizziness. R65:Harmful: May cause lung damage if swallowed. R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R43:May cause sensitization by skin contact. R36/37:Irritating to eyes and respiratory system . R20:Harmful by inhalation. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S7:Keep container tightly closed . S16:Keep away from sources of ignition-No smoking . S57:Use appropriate container to avoid environmental contamination . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S29:Do not empty into drains . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . less more
OEL	Ceiling: 0.5 ppm (3.0 mg/m3) [15-minute]
RIDADR	UN 1170 3/PG 2
WGK Germany	3
Autoignition Temperature	240 °C
TSCA	Yes
HazardClass	9
PackingGroup	III
HS Code	29309070
Storage Class	10 - Combustible liquids
Hazard Classifications	Aquatic Acute 1 Aquatic Chronic 1 Skin Sens. 1 STOT SE 3
Hazardous Substances Data	111-88-6(Hazardous Substances Data)
Toxicity	LD50 orally in Rabbit: 2000 - 2450 mg/kg less more

Raw materials And Preparation Products

Hazard Information

General Description

A clear colorless liquid. Flash point 115°F. Insoluble in water and less dense than water. Used to make other chemicals.

Reactivity Profile

2-METHYL-2-HEPTHANETHIOL(111-88-6) is incompatible with the following: Oxidizers, reducing agents, strong acids & bases, alkali metals .

Air & Water Reactions

Flammable. Insoluble in water.

Health Hazard

TOXIC; 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 Hazard

HIGHLY 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.

Chemical Properties

colourless liquid

Uses

1-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).

Definition

ChEBI: 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

Purification Methods

Pass 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.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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