CAS No.7380-40-7,Bergamotine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7380-40-7
Name:	Bergamotine
Article Data:	7

Formula:	C₂₁H₂₂O₄
Molecular Weight:	338.403
Synonyms:	7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)- (8CI);7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-(9CI);Bergamottin (6CI);5-Geranoxypsoralen;Bergamotine;Bergaptin;
Density:	1.153 g/cm³
Melting Point:	75-80 °C
Boiling Point:	503.7 °C at 760 mmHg
Flash Point:	258.4 °C
Safety:	22-24/25
PSA:	52.58000
LogP:	5.61070

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Specification

The Bergamottin with the cas number 7380-40-7 is also called 7H-Furo[3,2-g][1]benzopyran-7-one,4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-. The IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one. Its molecular formula is C₂₁H₂₂O₄. This chemical belongs to the following product categories: (1)Miscellaneous; (2)Coumarins.

The properties of the chemical are: (1)ACD/LogP: 5.92; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 48.67 Å²; (7)Index of Refraction: 1.583; (8)Molar Refractivity: 98.08 cm³; (9)Molar Volume: 293.4 cm³; (10)Polarizability: 38.88×10^-24cm³; (11)Surface Tension: 43.3 dyne/cm; (12)Enthalpy of Vaporization: 77.3 kJ/mol; (13)Vapour Pressure: 2.85×10^-10mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1Oc3c(/C=C/1)c(OC\C=C(/C)CC\C=C(/C)C)c2ccoc2c3
(2)InChI: InChI=1/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
(3)InChIKey: DBMJZOMNXBSRED-OQLLNIDSBR