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CAS No.: | 3535-34-0 |
---|---|
Name: | 4-BUTOXY-3-METHOXY-BENZOIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H16O4 |
Molecular Weight: | 224.257 |
Synonyms: | 4-Butoxy-3-methoxybenzoic acid;4-Butoxy-3-methoxy-benzoic acid; |
Density: | 1.124 g/cm3 |
Boiling Point: | 344.2 °C at 760 mmHg |
Flash Point: | 128 °C |
PSA: | 55.76000 |
LogP: | 2.57230 |
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The Benzoicacid, 4-butoxy-3-methoxy-, with the CAS registry number 3535-34-0, is also known as 4-Butoxy-3-methoxy-benzoic acid. This chemical's molecular formula is C12H16O4 and molecular weight is 224.25. What's more, its systematic name is 4-Butoxy-3-methoxybenzoic acid.
Physical properties of Benzoicacid, 4-butoxy-3-methoxy- are: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 21.42; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 145.64; (8)ACD/KOC (pH 7.4): 3.45; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 60.43 cm3; (15)Molar Volume: 199.4 cm3; (16)Polarizability: 23.95×10-24 cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.124 g/cm3; (19)Flash Point: 128 °C; (20)Enthalpy of Vaporization: 62.07 kJ/mol; (21)Boiling Point: 344.2 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOC1=C(C=C(C=C1)C(=O)O)OC
(2)InChI: InChI=1S/C12H16O4/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
(3)InChIKey: WCFJMRPLUAGPTG-UHFFFAOYSA-N