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| CAS No.: | 18545-28-3 |
|---|---|
| Name: | 3-oxopropyl acetate |
| Article Data: | 105 |
| Molecular Structure: | |
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| Formula: | C5H8O3 |
| Molecular Weight: | 116.117 |
| Synonyms: | 3-Acetoxypropionaldehyde;3-Oxopropyl acetate;b-Acetoxypropionaldehyde;Hydracrylaldehyde,acetate (6CI,7CI,8CI);3-(Acetyloxy)propanal;3-Acetoxypropanal; |
| EINECS: | 242-416-7 |
| Density: | 1.037 g/cm3 |
| Boiling Point: | 165.5 °C at 760 mmHg |
| Flash Point: | 59.2 °C |
| PSA: | 43.37000 |
| LogP: | 0.13850 |
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Specification
The Propanal,3-(acetyloxy)-, with the CAS registry number 18545-28-3, is also known as 3-(Acetyloxy)propanal. Its EINECS number is 242-416-7. This chemical's molecular formula is C5H8O3 and molecular weight is 116.12. What's more, its systematic name is 3-oxopropyl acetate.
Physical properties of Propanal,3-(acetyloxy)- are: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.41; (8)ACD/KOC (pH 7.4): 27.41; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.4; (14)Molar Refractivity: 27.17 cm3; (15)Molar Volume: 111.8 cm3; (16)Polarizability: 10.77×10-24cm3; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 1.037 g/cm3; (19)Flash Point: 59.2 °C; (20)Enthalpy of Vaporization: 40.2 kJ/mol; (21)Boiling Point: 165.5 °C at 760 mmHg; (22)Vapour Pressure: 1.86 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=CCCOC(=O)C
(2)Std. InChI: InChI=1S/C5H8O3/c1-5(7)8-4-2-3-6/h3H,2,4H2,1H3
(3)Std. InChIKey: PRSPLAWXBFRHKV-UHFFFAOYSA-N