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CAS No.: | 38861-88-0 |
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Name: | 4-ISOBUTYLBENZOIC ACID |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C11H14O2 |
Molecular Weight: | 178.231 |
Synonyms: | 4-(2-Methylpropyl)benzoicacid;4-Isobutylbenzoic acid;NSC 168984;p-(2-Methylpropyl)benzoic acid;p-Isobutylbenzoic acid; |
Density: | 1.059 g/cm3 |
Melting Point: | 144°C |
Boiling Point: | 293.1 °C at 760 mmHg |
Flash Point: | 138.8 °C |
PSA: | 37.30000 |
LogP: | 2.58330 |
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The Benzoic acid,4-(2-methylpropyl)-, with CAS registry number 38861-88-0, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 4-(2-methylpropyl)benzoic acid. And the chemical formula of this chemical is C11H14O2.
Physical properties of Benzoic acid,4-(2-methylpropyl)-: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 26.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 167.39; (8)ACD/KOC (pH 7.4): 4.1; (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: 1.53; (14)Molar Refractivity: 51.95 cm3; (15)Molar Volume: 168.1 cm3; (16)Polarizability: 20.59×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.059 g/cm3; (19)Flash Point: 138.8 °C; (20)Enthalpy of Vaporization: 56.26 kJ/mol; (21)Boiling Point: 293.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000801 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-isobutyl-phenyl)-ethanone. This reaction will need reagent aq. sodium hypochlorite. The reaction time is 12 hour(s). The yield is about 38%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CC(C)C
(2)InChI: InChI=1/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
(3)InChIKey: VUBBCFWWSKOHTH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
(5)Std. InChIKey: VUBBCFWWSKOHTH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#10075, |