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Name
3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
- EINECS 278-007-5
- CAS No. 74841-38-6
- Density 1.216 g/cm3
- Solubility
- Melting Point
- Formula C18H20O3
- Boiling Point 405 °C at 760 mmHg
- Molecular Weight 284.355
- Flash Point 190.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethyl-norbornan-2-one;
- PSA
- LogP
Bicyclo[2.2.1]heptan-2-one,3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethyl- Specification
The Bicyclo[2.2.1]heptan-2-one,3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethyl- has the CAS registry number 74841-38-6. Its EINECS number is 278-007-5. This chemical's molecular formula is C18H20O3 and molecular weight is 284.35. What's more, its systematic name is 3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethyl-norbornan-2-one.
Physical properties of Bicyclo[2.2.1]heptan-2-one,3-(1,3-benzodioxol-5-ylmethylene)-1,7,7-trimethyl- are: (1)ACD/LogP: 4.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.61; (4)ACD/LogD (pH 7.4): 4.61; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 35.53 Å2; (9)Index of Refraction: 1.611; (10)Molar Refractivity: 81.19 cm3; (11)Molar Volume: 233.8 cm3; (12)Polarizability: 32.19×10-24 cm3; (13)Surface Tension: 47.1 dyne/cm; (14)Density: 1.216 g/cm3; (15)Flash Point: 190.4 °C; (16)Enthalpy of Vaporization: 65.65 kJ/mol; (17)Boiling Point: 405 °C at 760 mmHg; (18)Vapour Pressure: 9.08E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C3C(=Cc1ccc2OCOc2c1)C4CCC3(C)C4(C)C
(2)InChI: InChI=1/C18H20O3/c1-17(2)13-6-7-18(17,3)16(19)12(13)8-11-4-5-14-15(9-11)21-10-20-14/h4-5,8-9,13H,6-7,10H2,1-3H3
(3)InChIKey: OMKMCEVABFYVSE-UHFFFAOYAN
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