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| CAS No.: | 1932-92-9 |
|---|---|
| Name: | PROPARGYL PROPIONATE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 2-Propyn-1-ol,propanoate (9CI);2-Propyn-1-ol, propionate (7CI,8CI);Propionic acid,2-propynyl ester (6CI);2-Propynyl propanoate;Propargyl propionate; |
| EINECS: | 217-695-3 |
| Density: | 0.976 g/cm3 |
| Boiling Point: | 146.4 °C at 760 mmHg |
| Flash Point: | 42.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 0.57280 |
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Specification
The 2-Propyn-1-ol,1-propanoate, with the CAS registry number 1932-92-9, is also known as Propargyl propionate. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. Its EINECS registry number is 217-695-3. This chemical's molecular formula is C6H8O2 and molecular weight is 112.1265. What's more, its systematic name and its IUPAC name are the same which is called Prop-2-ynyl propanoate. It should be preserved hermetically and put in a cool, dry place.
Physical properties about 2-Propyn-1-ol,1-propanoate: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 3.97; (6)ACD/BCF (pH 7.4): 3.97; (7)ACD/KOC (pH 5.5): 93.35; (8)ACD/KOC (pH 7.4): 93.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 29.44 cm3; (15)Molar Volume: 114.8 cm3; (16)Surface Tension: 32.7 dyne/cm; (17)Density: 0.976 g/cm3; (18)Flash Point: 42.1 °C; (19)Enthalpy of Vaporization: 38.34 kJ/mol; (20)Boiling Point: 146.4 °C at 760 mmHg; (21)Vapour Pressure: 4.64 mmHg at 25 °C.
Uses of 2-Propyn-1-ol,1-propanoate: it is used to produce other chemicals. For example, it is used to produce Propionic acid 4-(methyl-phenyl-amino)-but-2-ynyl ester. The reaction occurs with reagent t-Butyl hydroperoxide and CuBr and solvent Decane at temperature of 100 °C for 3 hours. The yield is 58 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. What's more, it’s flammable. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC#C)CC
(2) InChI: InChI=1/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3
(3) InChIKey: BGRYSGVIVVUJHH-UHFFFAOYAX