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| CAS No.: | 73255-29-5 |
|---|---|
| Name: | 3-(Hydroxymethyl)-3-butene-2-one |
| Molecular Structure: | |
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| Formula: | C5H8O2 |
| Molecular Weight: | 100.117 |
| Synonyms: | 3-(Hydroxymethyl)-3-butene-2-one;3-Hydroxymethyl-3-buten-2-one;3-Methylene-4-hydroxy-2-butanone;3-hydroxymethyl-but-3-en-2-one |
| Density: | 0.995 g/cm3 |
| Boiling Point: | 205.5 °C at 760 mmHg |
| Flash Point: | 81 °C |
| PSA: | 37.30000 |
| LogP: | 0.12390 |
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Specification
The CAS registry number of 3-Hydroxymethyl-but-3-en-2-one is 73255-29-5. This chemical's molecular formula is C5H8O2 and molecular weight is 100.1158. What's more, its systematic name is called 3-(Hydroxymethyl)but-3-en-2-one.
Physical properties about 3-Hydroxymethyl-but-3-en-2-one are: (1)#of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 17.82; (5)ACD/KOC (pH 7.4): 17.82; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 37.3 Å2; (10)Index of Refraction: 1.436; (11)Molar Refractivity: 26.34 cm3; (12)Molar Volume: 100.5 cm3; (13)Polarizability: 10.44×10-24 cm3; (14)Surface Tension: 31.3 dyne/cm; (15)Density: 0.995 g/cm3; (16)Flash Point: 81 °C; (17)Enthalpy of Vaporization: 51.39 kJ/mol; (18)Boiling Point: 205.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0591 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)C(=C)CO
(2) InChI: InChI=1/C5H8O2/c1-4(3-6)5(2)7/h6H,1,3H2,2H3
(3) InChIKey: KRBFQUPTNQVDDS-UHFFFAOYAQ