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5-Decyne-4,7-diol,4,7-dimethyl-

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Name

5-Decyne-4,7-diol,4,7-dimethyl-

EINECS
CAS No. 126-87-4 Density 0.967 g/cm3
Solubility Melting Point 67-70°C
Formula C12H22O2 Boiling Point 228.7 °C at 760 mmHg
Molecular Weight 198.3 Flash Point 88.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 126-87-4 (5-Decyne-4,7-diol,4,7-dimethyl-) Hazard Symbols
Synonyms

NSC 5625;Surfynol 102;4,7-dimethyldec-5-yne-4,7-diol;5-decyne-4,7-diol, 4,7-dimethyl-;

 

5-Decyne-4,7-diol,4,7-dimethyl- Specification

The 5-Decyne-4,7-diol,4,7-dimethyl-, with the CAS registry number 126-87-4, has the systematic name and IUPAC name of 4,7-dimethyldec-5-yne-4,7-diol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H22O2.

The characteristics of 5-Decyne-4,7-diol,4,7-dimethyl- are as followings: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.45; (6)ACD/BCF (pH 7.4): 40.45; (7)ACD/KOC (pH 5.5): 491.91; (8)ACD/KOC (pH 7.4): 491.91; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 58.64 cm3; (15)Molar Volume: 205 cm3; (16)Polarizability: 23.25×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 0.967 g/cm3; (19)Flash Point: 88.4 °C; (20)Enthalpy of Vaporization: 54.1 kJ/mol; (21)Boiling Point: 228.7 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#CC(O)(C)CCC)C(O)(C)CCC
(2)InChI: InChI=1/C12H22O2/c1-5-7-11(3,13)9-10-12(4,14)8-6-2/h13-14H,5-8H2,1-4H3
(3)InChIKey: HCKFFIBKYQSDRD-UHFFFAOYAW
 

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