The IUPAC name of this chemical is ethyl 2-(3-hydroxyphenoxy)-2-methylpropanoate. With the CAS registry number 328919-24-0, it is also named as propanoic acid, 2-(3-hydroxyphenoxy)-2-methyl-, ethyl ester. In addition, the formula is C12H16O4 and the molecular weight is 224.25.
The other characteristics of Ethyl 2-(3-hydroxyphenoxy)-2-methylpropanoate can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.768; (4)ACD/LogD (pH 7.4): 2.764; (5)ACD/BCF (pH 5.5): 74.76; (6)ACD/BCF (pH 7.4): 74.031; (7)ACD/KOC (pH 5.5): 763.432; (8)ACD/KOC (pH 7.4): 755.983; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.76 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 59.718 cm3; (15)Molar Volume: 197.93 cm3; (16)Polarizability: 23.674×10-24 cm3; (17)Surface Tension: 39.98 dyne/cm; (18)Density: 1.133 g/cm3; (19)Flash Point: 123.37 °C; (20)Enthalpy of Vaporization: 60.005 kJ/mol; (21)Boiling Point: 334.222 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CCOC(=O)C(C)(C)Oc1cccc(c1)O
2. InChI:InChI=1/C12H16O4/c1-4-15-11(14)12(2,3)16-10-7-5-6-9(13)8-10/h5-8,13H,4H2,1-3H3
3. InChIKey:PBNAWTJZYVLBIP-UHFFFAOYAF
4. Std. InChI:InChI=1S/C12H16O4/c1-4-15-11(14)12(2,3)16-10-7-5-6-9(13)8-10/h5-8,13H,4H2,1-3H3
5. Std. InChIKey:PBNAWTJZYVLBIP-UHFFFAOYSA-N
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