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136954-20-6

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Basic Information
CAS No.: 136954-20-6
Name: 3-Mercaptohexyl acetate
Article Data: 3
Molecular Structure:
Molecular Structure of 136954-20-6 (3-Mercaptohexyl acetate)
Formula: C8H16O2S
Molecular Weight: 176.28
Synonyms: 3-Sulfanylhexylacetate;3-mercaptan hexyl acetate;
EINECS: 603-987-1
Density: 0.987 g/cm3
Boiling Point: 235.7 °C at 760 mmHg
Flash Point: 109.8 °C
Appearance: colorless clear liquid
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 65.10000
LogP: 2.03810
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Chemistry

IUPAC Name: 3-Sulfanylhexyl acetate 
Following is the structure of 1-Hexanol, 3-mercapto-,1-acetate (CAS NO.136954-20-6):
                     
Empirical Formula: C8H16O2S
Molecular Weight: 176.2764 g/mol
Index of Refraction: 1.458
Molar Refractivity: 48.74 cm3
Molar Volume: 178.4 cm3
Density: 0.987 g/cm3
Flash Point: 109.8 °C
Surface Tension: 31.9 dyne/cm
Enthalpy of Vaporization: 47.24 kJ/mol
Boiling Point: 235.7 °C at 760 mmHg
Vapour Pressure: 0.0494 mmHg at 25 °C
Product Categories: Aliphatics; ester Flavor
Canonical SMILES: CCCC(CCOC(=O)C)S
InChI: InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKey: JUCARGIKESIVLB-UHFFFAOYSA-N
Classification Code: TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]

Safety Profile

Safety Information of 1-Hexanol, 3-mercapto-,1-acetate (CAS NO.136954-20-6):
Hazard Codes: IrritantXi
Hazard Note: Irritant

Specification

 1-Hexanol, 3-mercapto-,1-acetate , its cas register number is 136954-20-6. It also can be called 3-Mercaptohexyl acetate ; and 3-Sulfanylhexyl acetate .