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CAS No.: | 17715-00-3 |
---|---|
Name: | 3-CYCLOHEXYL-1-PROPYNE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H14 |
Molecular Weight: | 122.21 |
Synonyms: | Cyclohexane,2-propynyl- (8CI,9CI);Propyne, 3-cyclohexyl- (6CI);2-Propynylcyclohexane;3-Cyclohexyl-1-propyne;Propargylcyclohexane; |
Density: | 0.846 g/cm3 |
Boiling Point: | 158.2 °C at 760 mmHg |
Flash Point: | 37.5 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xn |
Risk Codes: | 10-22-41 |
Safety: | 16-26-36 |
PSA: | 0.00000 |
LogP: | 2.59000 |
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The Cyclohexane,2-propyn-1-yl-, with the CAS registry number 17715-00-3, is also known as 2-Propynylcyclohexane. It belongs to the product categories of Classes of Alkynes; Organic Building Blocks; Terminal. This chemical's molecular formula is C9H14 and molecular weight is 122.21. What's more, its IUPAC name is prop-2-ynylcyclohexane. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides and light.
Physical properties of Cyclohexane,2-propyn-1-yl- are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 314.34; (6)ACD/BCF (pH 7.4): 314.34; (7)ACD/KOC (pH 5.5): 2134.25; (8)ACD/KOC (pH 7.4): 2134.25; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.459; (11)Molar Refractivity: 39.45 cm3; (12)Molar Volume: 144.2 cm3; (13)Polarizability: 15.64×10-24cm3; (14)Surface Tension: 31.9 dyne/cm; (15)Density: 0.846 g/cm3; (16)Flash Point: 37.5 °C; (17)Enthalpy of Vaporization: 37.86 kJ/mol; (18)Boiling Point: 158.2 °C at 760 mmHg; (19)Vapour Pressure: 3.45 mmHg at 25°C.
Preparation of Cyclohexane,2-propyn-1-yl-: this chemical can be prepared by propadienyl-cyclohexane at the temperature of -60 °C. This reaction will need reagent n-BuLi and solvents tetrahydrofuran, hexane with the reaction time of 15 min. The yield is about 90%.
Uses of Cyclohexane,2-propyn-1-yl-: it can be used to produce (5-bromo-4,4,5,5-tetrafluoro-pent-2-enyl)-cyclohexane at the temperature of 40 °C. It will need reagents (NH4)2S2O8, HCO2Na·2H2O and solvent dimethylformamide with the reaction time of 3 hours. The yield is about 86%.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so you should keep it away from sources of ignition - No smoking. It is harmful if swallowed. It has the risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C#CCC1CCCCC1
(2)InChI: InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2
(3)InChIKey: UARFKZSJGDQRLF-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 232, 1952. |