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CAS No.: | 18060-77-0 |
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Name: | CROTONIC ACID ISOPROPYL ESTER |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C7H12O2 |
Molecular Weight: | 128.171 |
Synonyms: | Crotonicacid, isopropyl ester (7CI,8CI);Isopropyl 2-butenoate;Isopropyl crotonate; |
EINECS: | 241-970-7 |
Density: | 0.905 g/cm3 |
Boiling Point: | 142.7 °C at 760 mmHg |
Flash Point: | 40 °C |
PSA: | 26.30000 |
LogP: | 1.51410 |
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The 2-Butenoic acid, 1-methylethyl ester, with the CAS registry number 18060-77-0, is also known as Isopropyl but-2-enoate. Its EINECS registry number is 241-970-7. This chemical's molecular formula is C7H12O2 and molecular weight is 128.17. What's more, its IUPAC name is Propan-2-yl but-2-enoate.
Physical properties about 2-Butenoic acid, 1-methylethyl ester are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.44; (6)ACD/BCF (pH 7.4): 27.44; (7)ACD/KOC (pH 5.5): 372.54; (8)ACD/KOC (pH 7.4): 372.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 36.27 cm3; (15)Molar Volume: 141.5 cm3; (16)Polarizability: 14.37×10-24 cm3; (17)Surface Tension: 26.1 dyne/cm; (18)Density: 0.905 g/cm3; (19)Flash Point: 40 °C; (20)Enthalpy of Vaporization: 37.98 kJ/mol; (21)Boiling Point: 142.7 °C at 760 mmHg; (22)Vapour Pressure: 5.52 mmHg at 25 °C.
Preparation of 2-Butenoic acid, 1-methylethyl ester: this chemical is prepared by reaction of Propan-2-ol with But-2-enoic acid. The yield is about 43.5 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)C=CC
(2) InChI: InChI=1/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3
(3) InChIKey: AABBHSMFGKYLKE-UHFFFAOYAK