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3780-33-4

Basic Information
CAS No.: 3780-33-4
Name: 2,2-DIMETHYL-CHROMAN-4-ONE
Article Data: 3
Molecular Structure:
Molecular Structure of 3780-33-4 (2,2-DIMETHYL-CHROMAN-4-ONE)
Formula: C11H12O2
Molecular Weight: 176.215
Synonyms: 2,2-Dimethyl-2,3-dihydro-4H-chromen-4-one;
Density: 1.086 g/cm3
Melting Point: 67-75 °C
Boiling Point: 273.159 °C at 760 mmHg
Flash Point: 118.033 °C
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 26.30000
LogP: 2.43040
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  • 2,2-DIMETHYL-CHROMAN-4-ONE  CAS NO.3780-33-4

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Specification

The 4H-1-Benzopyran-4-one, 2,3-dihydro-2,2-dimethyl-, with the CAS registry number of 3780-33-4, is also known as 2,2-Dimethyl-2,3-dihydro-4H-chromen-4-one. Its molecular formula is C11H12O2 and molecular weight is 176.21. What's more, its IUPAC name is 2,2-Dimethyl-3H-chromen-4-one.

Physical properties about the 4H-1-Benzopyran-4-one, 2,3-dihydro-2,2-dimethyl- are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.534; (4)ACD/LogD (pH 7.4): 2.534; (5)ACD/BCF (pH 5.5): 49.625; (6)ACD/BCF (pH 7.4): 49.625; (7)ACD/KOC (pH 5.5): 569.374; (8)ACD/KOC (pH 7.4): 569.374; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 49.484 cm3; (15)Molar Volume: 162.218 cm3; (16)Surface Tension: 34.959 dyne/cm; (17)Density: 1.086 g/cm3; (18)Flash Point: 118.033 °C; (19)Enthalpy of Vaporization: 51.148 kJ/mol; (20)Boiling Point: 273.159 °C at 760 mmHg; (21)Vapour Pressure: 0.006 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: CC1(CC(=O)c2ccccc2O1)C
(2) InChI: InChI=1/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
(3) InChIKey: DUTNTKTZIQAPGA-UHFFFAOYAS