-
Name
(E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester
- EINECS
- CAS No. 103890-69-3
- Article Data11
- CAS DataBase
- Density 1.098g/cm3
- Solubility
- Melting Point
- Formula C14H16O3
- Boiling Point 355.64 °C at 760 mmHg
- Molecular Weight 232.279
- Flash Point 156.028 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Propenoicacid, 3-(2-formylphenyl)-, 1,1-dimethylethyl ester, (E)-;
- PSA 43.37000
- LogP 2.85400
(E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester Specification
The (E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester, with CAS registry number 103890-69-3, has the systematic name of tert-butyl (2E)-3-(2-formylphenyl)prop-2-enoate. Besides this, it is also called (E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester. And the chemical formula of this chemical is C14H16O3.
Physical properties of (E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 83; (6)ACD/BCF (pH 7.4): 83; (7)ACD/KOC (pH 5.5): 822; (8)ACD/KOC (pH 7.4): 822; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 69.167 cm3; (15)Molar Volume: 211.632 cm3; (16)Polarizability: 27.42×10-24cm3; (17)Surface Tension: 40.613 dyne/cm; (18)Density: 1.098 g/cm3; (19)Flash Point: 156.028 °C; (20)Enthalpy of Vaporization: 60.081 kJ/mol; (21)Boiling Point: 355.64 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccccc1/C=C/C(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H16O3/c1-14(2,3)17-13(16)9-8-11-6-4-5-7-12(11)10-15/h4-10H,1-3H3/b9-8+
(3)InChIKey: AXPDMCJJNSJNCA-CMDGGOBGBU
(4)Std. InChI: InChI=1S/C14H16O3/c1-14(2,3)17-13(16)9-8-11-6-4-5-7-12(11)10-15/h4-10H,1-3H3/b9-8+
(5)Std. InChIKey: AXPDMCJJNSJNCA-CMDGGOBGSA-N
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