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Basic Information
CAS No.: 2294-72-6
Name: 5-Undecyne
Article Data: 5
Molecular Structure:
Molecular Structure of 2294-72-6 (5-Undecyne)
Formula: C11H20
Molecular Weight: 152.28
Synonyms: undec-5-yne;
Density: 0.787 g/cm3
Melting Point: -74.1°C
Boiling Point: 199.6 °C at 760 mmHg
Flash Point: 65.6 °C
Risk Codes: 10
Safety: 16
PSA: 0.00000
LogP: 3.76030
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Specification

The 5-Undecyne, with the CAS registry number 2294-72-6, is also known as AC1L3ASL. It belongs to the product categories of Acetylenes; Acetylenic Hydrocarbons. This chemical's molecular formula is C11H20 and molecular weight is 152.2765. Its IUPAC name is called undec-5-yne. When you are using this chemical, please be cautious about it. This chemical is flammable. You should keep it away from sources of ignition - No smoking.

Physical properties of 5-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)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.44; (11)Molar Refractivity: 51.01 cm3; (12)Molar Volume: 193.4 cm3; (13)Surface Tension: 28.7 dyne/cm; (14)Density: 0.787 g/cm3; (15)Flash Point: 65.6 °C; (16)Enthalpy of Vaporization: 41.8 kJ/mol; (17)Boiling Point: 199.6 °C at 760 mmHg; (18)Vapour Pressure: 0.479 mmHg at 25°C.

Preparation: this chemical can be prepared by 5,6-Undecandion-bis(hydrazon). This reaction will need reagents CuCl, O2 and solvent pyridine. The reaction time is 2 hours. The yield is about 81%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC#CCCCC
(2)InChI: InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-9H2,1-2H3
(3)InChIKey: VRQLDBSWBBKOCR-UHFFFAOYSA-N