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Benzenebutanoic acid, a-methyl-g-oxo-

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Name

Benzenebutanoic acid, a-methyl-g-oxo-

EINECS N/A
CAS No. 1771-65-9 Density 1.161 g/cm3
PSA 54.37000 LogP 1.98010
Solubility N/A Melting Point 140-142 °C(lit.)
Formula C11H12O3 Boiling Point 360.9 °C at 760 mmHg
Molecular Weight 192.214 Flash Point 186.3 °C
Transport Information N/A Appearance White Powder or Crystals
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1771-65-9 (2-METHYL-4-OXO-4-PHENYLBUTYRIC ACID) Hazard Symbols N/A
Synonyms

Propionicacid, 3-benzoyl-2-methyl- (6CI,7CI,8CI);2-Methyl-3-benzoylpropionic acid;2-Methyl-4-oxo-4-phenylbutanoic acid;

Article Data 25

Benzenebutanoic acid, a-methyl-g-oxo- Specification

The CAS register number of Benzenebutanoic acid, a-methyl-g-oxo- is 1771-65-9. It also can be called as 2-Methyl-3-benzoylpropionic acid and the IUPAC name about this chemical is 2-methyl-4-oxo-4-phenylbutanoic acid. The molecular formula about this chemical is C11H12O3 and the molecular weight is 192.21. It belongs to the following product categories which include C11 to C12; Carbonyl Compounds; Carboxylic Acids and so on. This chemical is stable under normal temperature and pressure and if you want to store it, you should keep the container tightly sealed in dry, cool places.

Physical properties about Benzenebutanoic acid, a-methyl-g-oxo- are: (1)ACD/LogP: 1.63; (2)ACD/LogD (pH 5.5): 0.66; (3)ACD/LogD (pH 7.4): -1.15; (4)ACD/BCF (pH 5.5): 1.08; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.39; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 51.7 cm3; (14)Molar Volume: 165.4 cm3; (15)Polarizability: 20.49x10-24cm3; (16)Surface Tension: 46 dyne/cm; (17)Density: 1.161 g/cm3; (18)Flash Point: 186.3 °C; (19)Enthalpy of Vaporization: 64.01 kJ/mol; (20)Boiling Point: 360.9 °C at 760 mmHg; (21)Vapour Pressure: 7.71E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by methyl-succinic acid anhydride and benzene. This reaction will need reagent of aluminium chloride.

Benzenebutanoic acid, a-methyl-g-oxo- can be prepared by methyl-succinic acid anhydride and benzene.

Uses of Benzenebutanoic acid, a-methyl-g-oxo-: it can be used to produce 2-methyl-4-phenyl-butyric acid. This reaction will need reagents of amalgamated zinc, hydrochloric acid.

Benzenebutanoic acid, a-methyl-g-oxo- can be used to produce 2-methyl-4-phenyl-butyric acid.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CC(C(=O)O)C
(2)InChI: InChI=1/C11H12O3/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
(3)InChIKey: ICXWGAZLLKCSAT-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C11H12O3/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
(5)Std. InChIKey: ICXWGAZLLKCSAT-UHFFFAOYSA-N

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