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| CAS No.: | 28562-68-7 |
|---|---|
| Name: | 3-OXETANECARBOXYLIC ACID, 3-METHYL |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C5H8O3 |
| Molecular Weight: | 116.117 |
| Synonyms: | 3-OXETANECARBOXYLIC ACID, 3-METHYL;3-methyloxetane-3-carboxylicacid;3-methyloxetane carboxylic acid;3-Methyl-3-oxetanecarboxylic acid;3-Methyloxetane-3-carboxy... |
| Density: | 1.252 g/cm3 |
| Melting Point: | 58-60 °C |
| Boiling Point: | 223.507 °C at 760 mmHg |
| Flash Point: | 98.512 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 46.53000 |
| LogP: | 0.10750 |
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Specification
The 3-Oxetanecarboxylicacid, 3-methyl- has the CAS registry number 28562-68-7. This chemical's molecular formula is C5H8O3 and formula weight is 116.12. What's more, its IUPAC name is 3-methyloxetane-3-carboxylic acid.
Physical properties of 3-Oxetanecarboxylicacid, 3-methyl- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/KOC (pH 5.5): 1; (4)#H bond acceptors: 3; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 1; (7)Polar Surface Area: 46.53 Å2; (8)Index of Refraction: 1.476; (9)Molar Refractivity: 26.16 cm3; (10)Molar Volume: 92.6 cm3; (11)Surface Tension: 44.5 dyne/cm; (12)Density: 1.252 g/cm3; (13)Flash Point: 98.5 °C; (14)Enthalpy of Vaporization: 50.68 kJ/mol; (15)Boiling Point: 223.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0354 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(COC1)C(=O)O
(2)InChI: InChI=1S/C5H8O3/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)
(3)InChIKey: PMPZEEUNGQSAIQ-UHFFFAOYSA-N