Names and Identifiers

Pubchem Sid	488180677
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih .gov/substance/488180677
IUPAC Name	pentane-1-thiol
INCHI	InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChi Key	ZRKMQKLGEQPLNS-UHFFFAOYSA-N
Canonical SMILES	CCCCCS
Isomeric SMILES	CCCCCS
WGK Germany	3
RTECS	SA3150000
UN Number	1111
Packing Group	II
Molecular Weight	104.21
Beilstein	1730979
Reaxy-Rn	1730979

Specifications

CAS	110-66-7
Molecular Weight	104.21
Beilstein Registry Number	1730979
EC Number	203-789-1
MDL number	MFCD00004907
PubChem CID	8067
PubChem SID	488180677
Purity(GC)	98-100 (%)
Refractive index n20/D	1.445-1.449
Density (20°C)	0.842-0.846
Appearance（A100028)	Colorless Liquid
Infrared spectrum	Conforms to Structure

Chemical and Physical Properties

Solubility	Insoluble in water, miscible in ethanol, ether, etc.
Sensitivity	Air sensitive.Light sensitive.Moisture sensitive
Refractive Index	1.4439
Flash Point(°F)	18℃
Flash Point(°C)	18℃
Boil Point(°C)	123-124°C
Molecular Weight	104.220 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	104.066 Da
Monoisotopic Mass	104.066 Da
Topological Polar Surface Area	1.000 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	19.900
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Safety and Hazards(GHS)

Pictogram(s)	GHS07 , GHS02
Signal	Danger
Hazard Statements	H302:Harmful if swallowed H225:Highly Flammable liquid and vapor H332:Harmful if inhaled
Precautionary Statements	P261:Avoid breathing dust/fume/gas/mist/vapors/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P370+P378:In case of fire: Use ... to extinguish. P210:Keep away from heat, hot surface, sparks, open flames and other ignition sources. - No smoking. P501:Dispose of contents/container to ... P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P264:Wash hands [and …] thoroughly after handling. P403+P235:Store in a well-ventilated place. Keep cool. P303+P361+P353:IF ON SKIN (or hair): Take off Immediately all contaminated clothing. Rinse SKIN with water [or shower]. P271:Use only outdoors or in a well-ventilated area. P241:Use explosion-proof [electrical/ventilating/lighting/.../] equipment. P270:Do not eat, drink or smoke when using this product. P304+P340:IF INHALED: Remove person to fresh air and keep comfortable for breathing. P330:Rinse mouth. P242:Use only non-sparking tools. P243:Take precautionary measures against static discharge. P301+P317:IF SWALLOWED: Get medical help. P317:Get emergency medical help.
WGK Germany	3
RTECS	SA3150000
Reaxy-Rn	1730979
Class	3
Merck Index	611

Documents

SDS

References

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n-Amyl mercaptan