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CAS No.: | 5928-25-6 |
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Name: | DECURSIN |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C19H20O5 |
Molecular Weight: | 328.365 |
Synonyms: | 2-Butenoicacid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-ylester (9CI);2-Butenoic acid, 3-methyl-,7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl ester,(S)-;Crotonic acid, 3-methyl-, ester with7,8-dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one, (+)-(8CI);Decursin (7CI);2H,6H-Benzo[1,2-b:5,4-b']dipyran, 2-butenoic acidderiv.; |
Density: | 1.24 g/cm3 |
Melting Point: | 93-94℃ |
Boiling Point: | 469.4 °C at 760 mmHg |
Flash Point: | 206.6 °C |
Safety: | 24/25 |
PSA: | 65.74000 |
LogP: | 3.38450 |
The 2-Butenoic acid,3-methyl-,(7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester is an organic compound with the formula C19H20O5. The IUPAC name of this chemical is [(3S)-2,2-Dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate. With the CAS registry number 5928-25-6, it is also named as (S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate. The category of the product is Miscellaneous Natural Products. Besides, its molecular weight is 328.36.
The physical properties of 2-Butenoic acid,3-methyl-,(7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester are: (1)ACD/LogP: 4.57; (2)#H bond acceptors: 5; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 61.83 Å2; (5)Index of Refraction: 1.58; (6)Molar Refractivity: 87.87 cm3; (7)Molar Volume: 263.9 cm3; (8)Polarizability: 34.83×10-24 cm3; (9)Surface Tension: 48.7 dyne/cm; (10)Density: 1.24 g/cm3; (11)Flash Point: 206.6 °C; (12)Enthalpy of Vaporization: 73.17 kJ/mol; (13)Boiling Point: 469.4 °C at 760 mmHg; (14)Vapour Pressure: 5.54E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/3Oc2cc1OC([C@@H](OC(=O)\C=C(/C)C)Cc1cc2\C=C\3)(C)C
(2)InChI: InChI=1/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
(3)InChIKey: CUKSFECWKQBVED-INIZCTEOBN
(4)Std. InChI: InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
(5)Std. InChIKey: CUKSFECWKQBVED-INIZCTEOSA-N