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| CAS No.: | 84604-55-7 |
|---|---|
| Name: | 4-(3-oxobutyl)phenyl formate |
| Molecular Structure: | |
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| Formula: | C11H12O3 |
| Molecular Weight: | 192.21118 |
| Synonyms: | [4-(3-Oxobutyl)phenyl] formate; |
| EINECS: | 283-336-2 |
| Density: | 1.106 g/cm3 |
| Boiling Point: | 289.3 °C at 760 mmHg |
| Flash Point: | 124.7 °C |
| PSA: | 43.37000 |
| LogP: | 2.37930 |
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Specification
The 2-Butanone, 4-[4-(formyloxy)phenyl]-, with the CAS registry number 84604-55-7, is also known as Formic acid 4-(3-oxobutyl)phenyl ester. Its EINECS registry number is 283-336-2. This chemical's molecular formula is C11H12O3 and molecular weight is 192.21118. What's more, its IUPAC name is [4-(3-Oxobutyl)phenyl] formate.
Physical properties about 2-Butanone, 4-[4-(formyloxy)phenyl]- are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 2.05; (7)ACD/KOC (pH 5.5): 58.18; (8)ACD/KOC (pH 7.4): 58.18; (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: 1.51; (14)Molar Refractivity: 51.96 cm3; (15)Molar Volume: 173.7 cm3; (16)Polarizability: 20.59×10-24 cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 124.7 °C; (20)Enthalpy of Vaporization: 52.86 kJ/mol; (21)Boiling Point: 289.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00221 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=COc1ccc(cc1)CCC(=O)C
(2) InChI: InChI=1/C11H12O3/c1-9(13)2-3-10-4-6-11(7-5-10)14-8-12/h4-8H,2-3H2,1H3
(3) InChIKey: ZZFMJIBHZZTLPK-UHFFFAOYAW