CAS No.629-65-2,HEPTYL SULFIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	629-65-2
Name:	HEPTYL SULFIDE
Article Data:	9

Formula:	C₁₄H₃₀S
Molecular Weight:	230.458
Synonyms:	Diheptyl sulfide;Di-n-heptylthioether;Di-n-heptyl sulfide;8-Thiapentadecane;Heptylsulfide (6CI,7CI,8CI);
EINECS:	211-101-6
Density:	0.842 g/cm³
Melting Point:	-11 °C
Boiling Point:	300.3 °C at 760 mmHg
Flash Point:	148.9 °C
Hazard Symbols:	Xn
Risk Codes:	R10; R65
PSA:	25.30000
LogP:	5.66040

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Specification

The IUPAC name of Diheptyl sulphide is 1-heptylsulfanylheptane. With the CAS registry number 629-65-2, it is also named as Heptane, 1,1'-thiobis-. In addition, its molecular formula is C₁₄H₃₀S and molecular weight is 230.45.

The other characteristics of this product can be summarized as: (1)EINECS: 211-101-6; (2)ACD/LogP: 7.26; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 7.26; (5)ACD/LogD (pH 7.4): 7.26; (6)ACD/BCF (pH 5.5): 195102.02; (7)ACD/BCF (pH 7.4): 195102.02; (8)ACD/KOC (pH 5.5): 212983.17; (9)ACD/KOC (pH 7.4): 212983.17; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 12; (13)Polar Surface Area: 25.3 Å²; (14)Index of Refraction: 1.459; (15)Molar Refractivity: 74.9 cm³; (16)Molar Volume: 273.5 cm³; (17)Polarizability: 29.69×10^-24cm³; (18)Surface Tension: 29.9 dyne/cm; (19)Density: 0.842 g/cm³; (20)Flash Point: 148.9 °C; (21)Melting Point: -11 °C; (22)Enthalpy of Vaporization: 51.87 kJ/mol; (23)Boiling Point: 300.3 °C at 760 mmHg; (24)Vapour Pressure: 0.00202 mmHg at 25 °C.

Preparation of Diheptyl sulphide: this chemical can be prepared by heptan-1-ol.

This reaction needs P, S at temperature of 180 - 190 °C. The reaction time is 3.5 hours. The yield is 8.6 %.

Uses of Diheptyl sulphide: it can be used to produce diheptyl sulfoxide.

This reaction needs BTMA Br₃, NaOH, CH₂Cl₂ and H₂O at ambient temperature for 1.5 hours. The yield is 98 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCCCCCCSCCCCCCC
(2)InChI: InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3
(3)InChIKey: LEMIDOZYVQXGLI-UHFFFAOYSA-N