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CAS No.: | 58134-02-4 |
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Name: | 2,2,7,7-TETRAMETHYL-2,6,7,8-TETRAHYDRO-CHROMEN-5-ONE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C13H18O2 |
Molecular Weight: | 206.285 |
Synonyms: | 4,6,7,8-Tetrahydro-2,2,7,7-tetramethyl-5H-1-benzopyran-5-one;2,2,7,7-Tetramethyl-6,8-dihydrochromen-5-one; |
Density: | 1.05 g/cm3 |
Boiling Point: | 311.9 °C at 760 mmHg |
Flash Point: | 131.6 °C |
PSA: | 26.30000 |
LogP: | 2.99460 |
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The 5H-1-Benzopyran-5-one,2,6,7,8-tetrahydro-2,2,7,7-tetramethyl-, with the CAS registry number 58134-02-4, is also known as 4,6,7,8-Tetrahydro-2,2,7,7-tetramethyl-5H-1-benzopyran-5-one. This chemical's molecular formula is C13H18O2 and molecular weight is 206.28. What's more, its systematic name is 2,2,7,7-Tetramethyl-6,8-dihydrochromen-5-one and it belongs to the product category of Pharmacetical.
Physical properties of 5H-1-Benzopyran-5-one,2,6,7,8-tetrahydro-2,2,7,7-tetramethyl- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.517; (10)Molar Refractivity: 59.38 cm3; (11)Molar Volume: 196.2 cm3; (12)Polarizability: 23.54×10-24 cm3; (13)Surface Tension: 35 dyne/cm; (14)Density: 1.05 g/cm3; (15)Flash Point: 131.6 °C; (16)Enthalpy of Vaporization: 55.28 kJ/mol; (17)Boiling Point: 311.9 °C at 760 mmHg; (18)Vapour Pressure: 0.000549 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(CC2=C(C=CC(O2)(C)C)C(=O)C1)C
(2)InChI: InChI=1S/C13H18O2/c1-12(2)7-10(14)9-5-6-13(3,4)15-11(9)8-12/h5-6H,7-8H2,1-4H3
(3)InChIKey: YAYCNUNJYZSAIP-UHFFFAOYSA-N