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1(2H)-Naphthalenone,3,4-dihydro-5,7-dimethyl- (13621-25-5)

Identification
Name:1(2H)-Naphthalenone,3,4-dihydro-5,7-dimethyl-
Synonyms:5,7-Dimethyl-1,2,3,4-tetrahydro-1-naphthalenone;5,7-Dimethyl-1-tetralone;5,7-Dimethyl-3,4-dihydro-2H-naphthalen-1-one;NSC63113;
CAS:13621-25-5
EINECS: 237-104-2
Molecular Formula: C12H14O
Molecular Weight: 174.24
InChI: InChI=1/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
Molecular Structure: (C12H14O) 5,7-Dimethyl-1,2,3,4-tetrahydro-1-naphthalenone;5,7-Dimethyl-1-tetralone;5,7-Dimethyl-3,4-dihydro-2H...
Properties
Melting Point: 48-50 ºC
Flash Point: >110 ºC
Boiling Point: 98-100 ºC (0.2 mmHg)
Density:1.054g/cm3
Refractive index:1.551
Specification:

This chemical is called 5,7-Dimethyl-1-tetralone, and it can also be named as 1 (2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-. With the molecular formula of C12H14O, its molecular weight is 174.24. The CAS registry number of this chemical is 13621-25-5, and its product categories are C11 to C12; Carbonyl Compounds; Ketones.

Other characteristics of the 5,7-Dimethyl-1-tetralone can be summarised as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 284.97; (6)ACD/BCF (pH 7.4): 284.97; (7)ACD/KOC (pH 5.5): 1989.51; (8)ACD/KOC (pH 7.4): 1989.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 52.81 cm3; (15)Molar Volume: 165.3 cm3; (16)Polarizability: 20.93×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 137.3 °C; (20)Enthalpy of Vaporization: 56.01 kJ/mol; (21)Boiling Point: 318.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000357 mmHg at 25°C.

Preparation of this chemical: The 5,7-Dimethyl-1-tetralone could be obtained by the reactant of 4-(2,4-dimethyl-phenyl)-butyric acid, the reagent of polyphosphoric acid. The yield is 64 %. In addition, this reaction should be taken for 4 hours, and the other condition is heating.



Uses of this chemical: The 5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one oxime could be obtained by the reactant of 5,7-Dimethyl-1-tetralone, the reagents of NH2OH*HCl, K2CO3, and the solvents of methanol and H2O. This reaction should be taken for 3 hours. The other condition is heating. The yield is 90 %.



You can still convert the following datas into molecular structure: 
(1)SMILES: O=C2c1cc(cc(c1CCC2)C)C
(2)InChI: InChI=1/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
(3)InChIKey: UYJCNOMEGPDXMV-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
(5)Std. InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N

Flash Point: >110 ºC
Safety Data
 

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