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108961-55-3

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Basic Information
CAS No.: 108961-55-3
Name: 2,4-DIISOPROPYLBENZOIC ACID
Molecular Structure:
Molecular Structure of 108961-55-3 (2,4-DIISOPROPYLBENZOIC ACID)
Formula: C13H18O2
Molecular Weight: 206.285
Synonyms: 2,4-Bis(1-methylethyl)benzoic acid;
Density: 1.02 g/cm3
Boiling Point: 296 °C at 760 mmHg
Flash Point: 144.1 °C
PSA: 37.30000
LogP: 3.63160
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Specification

The Benzoic acid, 2, 4-bis(1-methylethyl)-, with the CAS registry number 108961-55-3, is also known as 2, 4-Diisopropylbenzoic acid. This chemical's molecular formula is C13H18O2 and molecular weight is 206.13. What's more, its systematic name is 2, 4-Bis(1-methylethyl)benzoic acid.

Physical properties about Benzoic acid, 2, 4-bis(1-methylethyl)- are: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 34.99; (6)ACD/BCF (pH 7.4): 1.68; (7)ACD/KOC (pH 5.5): 145.65; (8)ACD/KOC (pH 7.4): 6.98; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 61.55 cm3; (15)Molar Volume: 202.1 cm3; (16)Polarizability: 24.4×10-24 cm3; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 144.1 °C; (20)Enthalpy of Vaporization: 56.57 kJ/mol; (21)Boiling Point: 296 °C at 760 mmHg; (22)Vapour Pressure: 0.000667 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccc(cc1C(C)C)C(C)C
(2) InChI: InChI=1/C13H18O2/c1-8(2)10-5-6-11(13(14)15)12(7-10)9(3)4/h5-9H,1-4H3,(H,14,15)
(3) InChIKey: JMDVEMBKUWIWHK-UHFFFAOYAE