CAS No.136954-21-7,3-MERCAPTOHEXYL BUTYRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	136954-21-7
Name:	3-MERCAPTOHEXYL BUTYRATE

Formula:	C₁₀H₂₀O₂S
Molecular Weight:	204.33
Synonyms:	Butanoic acid,3-mercaptohexyl ester;3-Mercaptohexyl butanoate;3-Sulfanylhexyl butyrate;3-Mercaptohexyl butyrate;
Density:	0.966 g/cm³
Boiling Point:	272.9 °C at 760 mmHg
Flash Point:	140 °C
Solubility:	insoluble in water; soluble in ethanol and heptane
Appearance:	clear liquid
PSA:	65.10000
LogP:	2.81830

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Specification

This chemical is called 3-Mercaptohexyl butyrate, and it can also be named as 3-sulfanylhexyl butanoate. With the molecular formula of C₁₀H₂₀O₂S, its molecular weight is 204.33. The CAS registry number of this chemical is 136954-21-7, and its product category is Ester Flavor.

Other characteristics of the 3-Mercaptohexyl butyrate can be summarised as followings: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 321.79; (6)ACD/BCF (pH 7.4): 321.15; (7)ACD/KOC (pH 5.5): 2170.33; (8)ACD/KOC (pH 7.4): 2166.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 58 cm³; (15)Molar Volume: 211.5 cm³; (16)Polarizability: 22.99×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.966 g/cm³; (19)Flash Point: 140 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 272.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00593 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCC(S)CCC)CCC
2.InChI: InChI=1/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
3.InChIKey: TZNJKOLXWHXDAF-UHFFFAOYAL