CAS No.4023-79-4,1-P-TOLYLBUTANE-1,3-DIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4023-79-4
Name:	1-P-TOLYLBUTANE-1,3-DIONE
Article Data:	33
Cas Database

Formula:	C₁₁H₁₂O₂
Molecular Weight:	176.215
Synonyms:	1,3-Butanedione,1-p-tolyl- (6CI,7CI,8CI);(4-Methylbenzoyl)acetone;(p-Methylbenzoyl)acetone;(p-Toluoyl)acetone;1-(4-Methylphenyl)-1,3-butanedione;1-(4-Tolyl)-1,3-butanedione;1-(p-Methylphenyl)butane-1,3-dione;1-(p-Tolyl)butane-1,3-dione;
Density:	1.052 g/cm³
Melting Point:	53 °C
Boiling Point:	287.1 °C at 760 mmHg
Flash Point:	106.9 °C
PSA:	34.14000
LogP:	2.15680

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Specification

The 1,3-Butanedione,1-(4-methylphenyl)- is an organic compound with the formula C₁₁H₁₂O₂. The IUPAC name of this chemical is (E)-1-(4-methylphenyl)-3-oxobut-1-en-1-olate. With the CAS registry number 4023-79-4, it is also named as 1-(4-methylphenyl)butane-1,3-dione. The product's category is Pharmacetical.

Physical properties about 1,3-Butanedione,1-(4-methylphenyl)- are: (1)ACD/LogP: 2.98; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 34.14 Å²; (5)Index of Refraction: 1.514; (6)Molar Refractivity: 50.4 cm³; (7)Molar Volume: 167.3 cm³; (8)Polarizability: 19.98×10^-24cm³; (9)Surface Tension: 37.7 dyne/cm; (10)Density: 1.052 g/cm³; (11)Flash Point: 106.9 °C; (12)Enthalpy of Vaporization: 52.63 kJ/mol; (13)Boiling Point: 287.1 °C at 760 mmHg; (14)Vapour Pressure: 0.00253 mmHg at 25°C.

Uses of 1,3-Butanedione,1-(4-methylphenyl)-: it can be used to produce 4-methyl-1-phenyl-6-p-tolyl-1H-pyrimidine-2-thione by heating. It will need reagent hydrochloric acid and solvent ethanol with reaction time of 5 hours. The yield is about 64%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)CC(=O)C
(2)InChI: InChI=1/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
(3)InChIKey: QJRMUROMTUDYAH-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
(5)Std. InChIKey: QJRMUROMTUDYAH-UHFFFAOYSA-N