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| CAS No.: | 60212-31-9 |
|---|---|
| Name: | 4-Undecyne |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C11H20 |
| Molecular Weight: | 152.28 |
| Synonyms: | TIMTEC-BB SBB009001;4-UNDECYNE;4-C11H20;n-Propyl n-hexyl acetylene;4-UNDECYNE 98%;4-Undecyne,98% |
| Density: | 0.787 g/cm3 |
| Melting Point: | -74.7°C |
| Boiling Point: | 199.6 °C at 760 mmHg |
| Flash Point: | 65.6 °C |
| Safety: | 24/25 |
| PSA: | 0.00000 |
| LogP: | 3.76030 |
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- Total:10 Page 1 of 1 1
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Specification
The 4-Undecyne, with CAS registry number 60212-31-9, has the systematic name of undec-4-yne. Besides this, it is also called n-Propyl n-hexyl acetylene. And the chemical formula of this chemical is C11H20. When use this chemical, avoid contact with skin and eyes.
Physical properties of 4-Undecyne: (1)ACD/LogP: 5.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.18; (4)ACD/LogD (pH 7.4): 5.18; (5)ACD/BCF (pH 5.5): 5086.07; (6)ACD/BCF (pH 7.4): 5086.07; (7)ACD/KOC (pH 5.5): 15653.86; (8)ACD/KOC (pH 7.4): 15653.86; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 51.01 cm3; (15)Molar Volume: 193.4 cm3; (16)Polarizability: 20.22×10-24cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 0.787 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 41.8 kJ/mol; (21)Boiling Point: 199.6 °C at 760 mmHg; (22)Vapour Pressure: 0.479 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-bromo-propane and oct-1-yne. This reaction will need reagents KH, <(Me2N)3P=N=P(NMe2)3>BF4 and solvent toluene. The reaction time is 6 hour(s) with reaction temperature of 80 ℃. The yield is about 58%.
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You can still convert the following datas into molecular structure:
(1)SMILES: C(#CCCCCCC)CCC
(2)InChI: InChI=1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-7,9,11H2,1-2H3
(3)InChIKey: RUEKFLJTCZKAMH-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-7,9,11H2,1-2H3
(5)Std. InChIKey: RUEKFLJTCZKAMH-UHFFFAOYSA-N