4H-1-Benzopyran-4-one, 2,3-dihydro-2,2-dimethyl- supplier

Name
2,2-DIMETHYL-CHROMAN-4-ONE
EINECS
CAS No. 3780-33-4
Article Data3
CAS DataBase
Density 1.086 g/cm³
Solubility
Melting Point 67-75 °C
Formula C₁₁H₁₂O₂
Boiling Point 273.159 °C at 760 mmHg
Molecular Weight 176.215
Flash Point 118.033 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 2,2-Dimethyl-2,3-dihydro-4H-chromen-4-one;
PSA 26.30000
LogP 2.43040

4H-1-Benzopyran-4-one, 2,3-dihydro-2,2-dimethyl- 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

Product Name

2,2-DIMETHYL-CHROMAN-4-ONE

4H-1-Benzopyran-4-one, 2,3-dihydro-2,2-dimethyl- Specification

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