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194857-85-7

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Basic Information
CAS No.: 194857-85-7
Name: 4-HYDROXY-2,2',6-TRIMETHYL-BENZENEPROPANOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 194857-85-7 (4-HYDROXY-2,2',6-TRIMETHYL-BENZENEPROPANOIC ACID)
Formula: C12H16O3
Molecular Weight: 208.257
Synonyms: 4-Hydroxy-2,2',6-trimethyl-benzenepropanoic acid;
Density: 1.148 g/cm3
Boiling Point: 385 °C at 760 mmHg
Flash Point: 200.8 °C
PSA: 57.53000
LogP: 2.27220
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Specification

The Benzenepropanoic acid,4-hydroxy-α,2,6-trimethyl- is an organic compound with the formula C12H16O3. The systematic name of this chemical is 3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid. With the CAS registry number 194857-85-7, it is also named as 4-Hydroxy-2,2',6-trimethyl-benzenepropanoic acid. Besides, its molecular weight is 208.25.

The physical properties of Benzenepropanoic acid,4-hydroxy-α,2,6-trimethyl- are: (1)ACD/LogP: 2.37; (2)ACD/BCF (pH 5.5): 6.67; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 82.98; (5)ACD/KOC (pH 7.4): 1.35; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 35.53 Å2; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 58.12 cm3; (12)Molar Volume: 181.2 cm3; (13)Polarizability: 23.04×10-24 cm3; (14)Surface Tension: 46.3 dyne/cm; (15)Density: 1.148 g/cm3; (16)Flash Point: 200.8 °C; (17)Enthalpy of Vaporization: 66.85 kJ/mol; (18)Boiling Point: 385 °C at 760 mmHg; (19)Vapour Pressure: 1.29E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(Cc1c(cc(O)cc1C)C)C
(2)InChI: InChI=1/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)
(3)InChIKey: LPPITBJXYYCDEQ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)
(5)Std. InChIKey: LPPITBJXYYCDEQ-UHFFFAOYSA-N