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4-Isobutylbenzoic acid

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Name

4-Isobutylbenzoic acid

EINECS N/A
CAS No. 38861-88-0 Density 1.059 g/cm3
PSA 37.30000 LogP 2.58330
Solubility N/A Melting Point 144°C
Formula C11H14O2 Boiling Point 293.1 °C at 760 mmHg
Molecular Weight 178.231 Flash Point 138.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 38861-88-0 (4-ISOBUTYLBENZOIC ACID) Hazard Symbols N/A
Synonyms

4-(2-Methylpropyl)benzoicacid;4-Isobutylbenzoic acid;NSC 168984;p-(2-Methylpropyl)benzoic acid;p-Isobutylbenzoic acid;

Article Data 9

4-Isobutylbenzoic acid Specification

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,

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