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| CAS No.: | 581-31-7 |
|---|---|
| Name: | Suberosin |
| Molecular Structure: | |
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| Formula: | C15H16O3 |
| Molecular Weight: | 244.29 |
| Synonyms: | 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one;7-Methoxy-6-(3-methylbut-2-enyl)chromen-2-one; |
| EINECS: | 200-258-5 |
| Density: | 1.126 g/cm3 |
| Melting Point: | 87.5 °C(Solv: methanol (67-56-1)) |
| Boiling Point: | 393.3 °C at 760 mmHg |
| Flash Point: | 166 °C |
| PSA: | 39.44000 |
| LogP: | 3.31030 |
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Specification
The Suberosin, with the CAS registry number 581-31-7, is also known as 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-. It belongs to the product category of Coumarins. This chemical's molecular formula is C15H16O3 and molecular weight is 244.2857. What's more, its IUPAC name is 7-Methoxy-6-(3-methylbut-2-enyl)chromen-2-one.
Physical properties about Suberosin are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 514.58; (6)ACD/BCF (pH 7.4): 514.58; (7)ACD/KOC (pH 5.5): 3037.12; (8)ACD/KOC (pH 7.4): 3037.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 69.79 cm3; (15)Molar Volume: 216.8 cm3; (16)Polarizability: 27.66×10-24 cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.126 g/cm3; (19)Flash Point: 166 °C; (20)Enthalpy of Vaporization: 64.31 kJ/mol; (21)Boiling Point: 393.3 °C at 760 mmHg; (22)Vapour Pressure: 2.16E-06 mmHg at 25 °C.
Preparation of Suberosin: this chemical is prepared by reaction of 4-Methoxy-2-(3-methyl-2-buten-1-yloxy)benzaldehyde with (Triphenyl-λ5-phosphanylidene)-acetic acid ethyl ester. The reaction needs reagent N, N-Dimethylaniline. The reaction time is 6 hours with reaction temperature of 200 °C. The yield is about 47 %.
Uses of Suberosin: it is used to produce other chemicals. For example, it is used to produce 6-(3, 3-Dimethyl-oxiranylmethyl)-7-methoxy-chromen-2-one. This reaction needs reagents Monoperoxyphthalic acid and Diethyl ether.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1cc(OC)c(cc1\C=C\2)C\C=C(/C)C
(2) InChI: InChI=1/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
(3) InChIKey: RSZDAYHEZSRVHS-UHFFFAOYAD