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| CAS No.: | 925-21-3 |
|---|---|
| Name: | Monobutyl maleate |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H12O4 |
| Molecular Weight: | 172.181 |
| Synonyms: | (2Z)-4-Butoxy-4-oxobut-2-enoic acid;2-butenedioic acid, monobutyl ester, (2Z)-;2-Butenedioic acid (2Z)-, butyl ester;2-Butenedioic acid (2Z)-, monobutyl ester;2-Butenedioic acid (Z)-, monobutyl ester; |
| EINECS: | 213-116-3 |
| Density: | 1.13 g/cm3 |
| Melting Point: | -1.5 °C |
| Boiling Point: | 289.1 °C at 760 mmHg |
| Flash Point: | 113.9 °C |
| Solubility: | 37g/L at 20℃ |
| Appearance: | Clear liquids |
| PSA: | 63.60000 |
| LogP: | 0.97050 |
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Specification
The Monobutyl maleate, with the CAS registry number 925-21-3 and EINECS registry number 213-116-3, has the systematic name of (2Z)-4-butoxy-4-oxobut-2-enoic acid. It should be stored in the refrigerator. And the molecular formula of the chemical is C8H12O4.
The characteristics of Monobutyl maleate are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -2.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 42.5 cm3; (15)Molar Volume: 152.3 cm3; (16)Polarizability: 16.85×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 113.9 °C; (20)Enthalpy of Vaporization: 58.14 kJ/mol; (21)Boiling Point: 289.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000565 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)/C=C\C(=O)OCCCC
(2)InChI: InChI=1/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
(3)InChIKey: UTOVMEACOLCUCK-PLNGDYQABF