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CAS No.: | 6285-06-9 |
---|---|
Name: | 3-Ethyl-1-pentyn-3-ol |
Article Data: | 32 |
Molecular Structure: | |
Formula: | C7H12O |
Molecular Weight: | 112.172 |
Synonyms: | 3-Ethyl-1-pentyn-3-ol;3-Ethyl-1-pentyne-3-ol;3-Pentanol, 3-ethynyl-;Diethylethynylcarbinol;NSC5588; |
EINECS: | 228-512-1 |
Density: | 0.894 g/cm3 |
Melting Point: | -32.2°C |
Boiling Point: | 137.1 °C at 760 mmHg |
Flash Point: | 37.8 °C |
Solubility: | Not miscible in water. |
Hazard Symbols: | R10:; |
Risk Codes: | 10 |
Safety: | 16 |
Transport Information: | UN 1987 3/PG 3 |
PSA: | 20.23000 |
LogP: | 1.17070 |
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The CAS register number of 3-Ethyl-1-pentyn-3-ol is 6285-06-9. It also can be called as 1-Pentyn-3-ol, 3-ethyl- and the IUPAC name about this chemical is 3-ethylpent-1-yn-3-ol. The molecular formula about this chemical is C7H12O and molecular weight is 112.17. It belongs to the following product categories which include Acetylenes; Acetylenic Alcohols & Their Derivatives and so on. This chemical is flammable. When you are using it, please keep away from sources of ignition.
Physical properties about 3-Ethyl-1-pentyn-3-ol are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 6.57; (5)ACD/BCF (pH 7.4): 6.57; (6)ACD/KOC (pH 5.5): 133.96; (7)ACD/KOC (pH 7.4): 133.96; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23Å2; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 33.8 cm3; (14)Molar Volume: 125.4 cm3; (15)Polarizability: 13.4x10-24cm3; (16)Surface Tension: 33.3 dyne/cm; (17)Enthalpy of Vaporization: 43.62 kJ/mol; (18)Boiling Point: 137.1 °C at 760 mmHg; (19)Vapour Pressure: 3.03 mmHg at 25°C.
Preparation: this chemical can be prepared by pentan-3-one and ethynylmagnesium bromide at heating. This reaction will need solvent tetrahydrofuran. The yield is about 44%.
Uses of 3-Ethyl-1-pentyn-3-ol: it can be used to produce 3-ethyl-3-chloro-pent-1-yne. This reaction will need reagent CuCl and HCl.
You can still convert the following datas into molecular structure:
(1)SMILES: C#CC(O)(CC)CC
(2)InChI: InChI=1/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
(3)InChIKey: PUNRPAWKFTXZIW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
(5)Std. InChIKey: PUNRPAWKFTXZIW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | oral | 200mg/kg (200mg/kg) | BEHAVIORAL: SLEEP | "Zur Pharmakologie Ungesattigter Alkohole, Dissertation," Bock, H., Pharmakologischen Institu der Universitat Breslau, Poland, 1930Vol. -, Pg. -, 1930. |
mouse | LD50 | subcutaneous | 192mg/kg (192mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 109, Pg. 268, 1953. |