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CAS No.: | 126-00-1 |
---|---|
Name: | Diphenolic acid |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C17H18O4 |
Molecular Weight: | 286.328 |
Synonyms: | Valericacid, 4,4-bis(p-hydroxyphenyl)- (6CI,8CI);4,4-Bis(4-hydroxyphenyl)pentanicacid;4,4-Bis(4-hydroxyphenyl)pentanoic acid;4,4-Bis(4-hydroxyphenyl)valericacid;4,4-Bis(p-hydroxyphenyl)pentanoic acid;4,4-Bis(p-hydroxyphenyl)valericacid;4,4'-Bis(4-hydroxyphenyl)valeric acid;Bisphenol acid;DPA;NSC 3371;NSC 55069;γ,γ-Bis(p-hydroxyphenyl)valeric acid; |
EINECS: | 204-763-2 |
Density: | 1.26 g/cm3 |
Melting Point: | 167-170 °C(lit.) |
Boiling Point: | 507 °C at 760 mmHg |
Flash Point: | 274.5 °C |
Solubility: | Soluble in acetic acid, acetone, ethanol, insoluble in benzene, carbon tetrachloride and dimethyl benzene, slightly soluble in water |
Appearance: | Light brown particles |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39-36 |
PSA: | 77.76000 |
LogP: | 3.26860 |
Conditions | Yield |
---|---|
With sulfuric acid | |
With hydrogenchloride | |
With C16H28N4O6S2(2+)*2CF3O3S(1-); C16H28N4O6S2(2+)*2C3H7O3S2(1-) at 60℃; for 48h; Reagent/catalyst; Sealed tube; Inert atmosphere; Schlenk technique; | 91 mol |
4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-benzenebutanoic acid methyl ester
methyl iodide
A
4,4-bis(4-hydroxyphenyl)valeric acid
B
4,4-bis(4'-methoxyphenyl)pentanoic acid
Conditions | Yield |
---|---|
With potassium hydroxide; cobalt(II) acetate; silver(l) oxide Product distribution; multistepreaction, degradative method for the determination of the degree of branching for hyperbranched macromolecules; |
Conditions | Yield |
---|---|
With sulfuric acid In water at 0 - 20℃; for 18h; Condensation; |
levulinic acid
phenol
A
4,4-bis(4-hydroxyphenyl)valeric acid
B
C17H18O4
Conditions | Yield |
---|---|
With ethanethiol at 99.84℃; for 16h; Inert atmosphere; | |
With C16H28N4O6S2(2+)*2C3H7O3S2(1-) at 60℃; for 48h; Reagent/catalyst; Temperature; Time; Concentration; Sealed tube; Inert atmosphere; Schlenk technique; Overall yield = 75 mol; |
4-oxopentanoic acid ethyl ester
phenol
A
4,4-bis(4-hydroxyphenyl)valeric acid
B
ethyl diphenolate
Conditions | Yield |
---|---|
With C16H28N4O6S2(2+)*2CF3O3S(1-); C16H28N4O6S2(2+)*2C3H7O3S2(1-) at 60℃; for 48h; Reagent/catalyst; Sealed tube; Inert atmosphere; Schlenk technique; Overall yield = 80 mol; | A 22 mol B 58 mol |
levulinic acid methyl ester
phenol
A
4,4-bis(4-hydroxyphenyl)valeric acid
B
4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-benzenebutanoic acid methyl ester
Conditions | Yield |
---|---|
With C16H28N4O6S2(2+)*2CF3O3S(1-); C16H28N4O6S2(2+)*2C3H7O3S2(1-) at 60℃; for 48h; Sealed tube; Inert atmosphere; Schlenk technique; Overall yield = 79 mol; | A 22 mol B 57 mol |
butyl levulinate
phenol
A
4,4-bis(4-hydroxyphenyl)valeric acid
B
butyl diphenolate
Conditions | Yield |
---|---|
With C16H28N4O6S2(2+)*2CF3O3S(1-); C16H28N4O6S2(2+)*2C3H7O3S2(1-) at 60℃; for 48h; Sealed tube; Inert atmosphere; Schlenk technique; Overall yield = 81 mol; | A 16 mol B 65 mol |
methanol
4,4-bis(4-hydroxyphenyl)valeric acid
4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-benzenebutanoic acid methyl ester
Conditions | Yield |
---|---|
With sulfuric acid for 8h; Fischer-Speier Esterification; Reflux; | 99% |
With sulfuric acid for 3h; Esterification; Heating; | 97% |
for 2h; Reflux; | 96% |
The Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-, with the CAS registry number 126-00-1, is also known as 4,4-Bis(p-hydroxyphenyl)valericacid. Its EINECS number is 204-763-2. This chemical's molecular formula is C17H18O4 and molecular weight is 286.32. What's more, its systematic name is 4,4-bis(4-hydroxyphenyl)pentanoic acid. It is used as a pharmaceutical intermediate and widely used in food, medicine, chemical industry, light industry and other industries.
Physical properties of Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl- are: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 11.25; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 108.06; (8)ACD/KOC (pH 7.4): 1.69; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 78.99 cm3; (15)Molar Volume: 227.2 cm3; (16)Polarizability: 31.31×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 274.5 °C; (20)Enthalpy of Vaporization: 81.82 kJ/mol; (21)Boiling Point: 507 °C at 760 mmHg; (22)Vapour Pressure: 4.21E-11 mmHg at 25°C.
Preparation: the crude product can be prepared by levulinic acid and phenol in the presence of catalyst, in acid medium reaction system, then refinined to the finished product.
Uses of Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-: it can be used to produce 4,4-bis-(4-hydroxy-phenyl)-valeric acid methyl ester by heating. It will need reagent conc. H2SO4 with the reaction time of 3 hours. The yield is about 97%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(c1ccc(O)cc1)(c2ccc(O)cc2)C
(2)Std. InChI: InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
(3)Std. InChIKey: VKOUCJUTMGHNOR-UHFFFAOYSA-N