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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 | 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 |
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.
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.
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