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Basic Information
CAS No.: 17530-24-4
Name: 2,2,5,5-TETRAMETHYL-3-HEXYNE
Molecular Structure:
Molecular Structure of 17530-24-4 (2,2,5,5-TETRAMETHYL-3-HEXYNE)
Formula: C10H18
Molecular Weight: 138.253
Synonyms: 2,2,5,5-Tetramethyl-3-hexyne;Di-tert-butylacetylene;Di-tert-butylethyne;
Density: 0.781 g/cm3
Melting Point: 26-28 °C
Boiling Point: 132.9 °C at 760 mmHg
Flash Point: 24.2 °C
Solubility: 20.32mg/L(25 oC)
PSA: 0.00000
LogP: 3.08200
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Specification

The 3-Hexyne,2,2,5,5-tetramethyl-, with the CAS registry number 17530-24-4, has the systematic name and IUPAC name of 2,2,5,5-tetramethylhex-3-yne. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H18.

The characteristics of 3-Hexyne,2,2,5,5-tetramethyl- are as followings: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 557.88; (6)ACD/BCF (pH 7.4): 557.88; (7)ACD/KOC (pH 5.5): 3217.91; (8)ACD/KOC (pH 7.4): 3217.91; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 46.31 cm3; (15)Molar Volume: 177 cm3; (16)Polarizability: 18.36×10-24cm3; (17)Surface Tension: 25.6 dyne/cm; (18)Density: 0.781 g/cm3; (19)Flash Point: 24.2 °C; (20)Enthalpy of Vaporization: 35.52 kJ/mol; (21)Boiling Point: 132.9 °C at 760 mmHg; (22)Vapour Pressure: 10.6 mmHg at 25°C. 

Preparation of 3-Hexyne,2,2,5,5-tetramethyl-: This chemical can be prepared by toluene-4-sulfonyl iodide and tert-butyl-lithium. And the yield is about 60%. 

Uses of 3-Hexyne,2,2,5,5-tetramethyl-: It can react with benzenesulfenic acid-(4-nitro-anilide) to produce diphenyldisulfane. This reaction will need reagent ATFB and 47% boron trifluoride-diethyl ether, and the menstruum chlorobenzene. The reaction time is 10 minutes with temperature of 80°C, and the yield is about 75%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#CC(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C10H18/c1-9(2,3)7-8-10(4,5)6/h1-6H3
(3)InChIKey: FXVDWKZNFZMSOU-UHFFFAOYAR