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| CAS No.: | 67429-12-3 |
|---|---|
| Name: | 2-Oxa-1, 4-Butanediol Diacetate |
| Molecular Structure: | |
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| Formula: | C7H12O5 |
| Molecular Weight: | 176.17 |
| Synonyms: | Aceticacid, (acetyloxy)-, 2-methoxyethyl ester (9CI);2-Oxa-1,4-butanediol diacetate; |
| EINECS: | 283-403-6 |
| Density: | 1.119 g/cm3 |
| Boiling Point: | 225.2 °C at 760 mmHg |
| Flash Point: | 90.9 °C |
| PSA: | 61.83000 |
| LogP: | -0.26090 |
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Specification
The CAS register number of 2-Oxa-1,4-butanediol diacetate is 67429-12-3. It also can be called as Acetic acid,2-(acetyloxy)-, 2-methoxyethyl ester and the systematic name about this chemical is [2-(acetyloxy)ethoxy]methyl acetate. The molecular formula about this chemical is C7H12O5 and the molecular weight is 176.17.
Physical properties about 2-Oxa-1,4-butanediol diacetate are: (1)ACD/LogP: 0.32; (2)ACD/LogD (pH 5.5): 0.32; (3)ACD/LogD (pH 7.4): 0.32; (4)ACD/BCF (pH 5.5): 1.03; (5)ACD/BCF (pH 7.4): 1.03; (6)ACD/KOC (pH 5.5): 35.59; (7)ACD/KOC (pH 7.4): 35.59; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 61.83Å2; (11)Index of Refraction: 1.419; (12)Molar Refractivity: 39.77 cm3; (13)Molar Volume: 157.4 cm3; (14)Polarizability: 15.76x10-24cm3; (15)Surface Tension: 33.8 dyne/cm; (16)Enthalpy of Vaporization: 46.18 kJ/mol; (17)Boiling Point: 225.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0874 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCOCCOC(=O)C)C
(2)InChI: InChI=1/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
(3)InChIKey: XFEQOLXBMLXKDE-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3
(5)Std. InChIKey: XFEQOLXBMLXKDE-UHFFFAOYSA-N