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82597-81-7

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Basic Information
CAS No.: 82597-81-7
Name: (10beta)-6,8-dimethyl-8,9-didehydroergoline
Article Data: 5
Molecular Structure:
Molecular Structure of 82597-81-7 ((10beta)-6,8-dimethyl-8,9-didehydroergoline)
Formula: C16H18N2
Molecular Weight: 238.332
Synonyms: Ergoline, 8,9-didehydro-6,8-dimethyl-, (10beta)-;Ergoline,8,9-didehydro-6,8-dimethyl-,(10a)-;
Density: 1.161g/cm3
Boiling Point: 422.5 °C at 760 mmHg
Flash Point: 209.3 °C
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Specification

This chemical is called Ergoline, 8,9-didehydro-6,8-dimethyl-, (10beta)-, and its systematic name is (10β)-6,8-dimethyl-8,9-didehydroergoline. With the molecular formula of C16H18N2, its molecular weight is 238.33. The CAS registry number of this chemical is 82597-81-7.

Other characteristics of the Ergoline, 8,9-didehydro-6,8-dimethyl-, (10beta)- can be summarised as followings: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 8.17 Å2; (7)Index of Refraction: 1.653; (8)Molar Refractivity: 75.17 cm3; (9)Molar Volume: 205.2 cm3; (10)Polarizability: 29.8×10-24cm3; (11)Surface Tension: 46.4 dyne/cm; (12)Density: 1.161 g/cm3; (13)Flash Point: 209.3 °C; (14)Enthalpy of Vaporization: 67.67 kJ/mol; (15)Boiling Point: 422.5 °C at 760 mmHg; (16)Vapour Pressure: 2.4E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: c2c3c1c(cccc1n2)[C@@H]4\C=C(/CN([C@@H]4C3)C)C
2.InChI: InChI=1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15+/m0/s1
3.InChIKey: XJOOMMHNYOJWCZ-DZGCQCFKBZ