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| CAS No.: | 5780-07-4 |
|---|---|
| Name: | Myristicin aldehyde |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | Benzaldehyde,3-methoxy-4,5-(methylenedioxy)- (6CI,7CI,8CI);3,4-(Methylenedioxy)-5-methoxybenzaldehyde;3-Methoxy-4,5-(methylenedioxy)benzaldehyde;5-Formyl-7-methoxy-1,3-benzodioxole;5-Methoxy-3,4-(methylenedioxy)benzaldehyde;5-Methoxypiperonal;7-Methoxy-1,3-benzodioxole-5-carboxaldehyde;Myristicaldehyde;Myristicinaldehyde; |
| EINECS: | 227-304-8 |
| Density: | 1.321 g/cm3 |
| Melting Point: | 130-132 °C |
| Boiling Point: | 303.2 °C at 760 mmHg |
| Flash Point: | 134.7 °C |
| Solubility: | Insoluble in water. |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 44.76000 |
| LogP: | 1.23640 |
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Specification
The Myristicin aldehyde, with the CAS registry number of 5780-07-4, is also known as 5-Methoxypiperonal. It belongs to the product category of Aromatic Aldehydes & Derivatives (substituted). Its EINECS registry number is 227-304-8. This chemical's molecular formula is C9H8O4 and molecular weight is 180.16. What's more, its IUPAC name is 7-Methoxy-1, 3-benzodioxole-5-carbaldehyde. In addition, it must be stored in airtight containers and placed in a dry, cool place at room temperature. Meanwhile, it should be avoided contact with light.
Physical properties about Myristicin aldehyde are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.8; (6)ACD/BCF (pH 7.4): 5.8; (7)ACD/KOC (pH 5.5): 122.43; (8)ACD/KOC (pH 7.4): 122.43; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 45.84 cm3; (15)Molar Volume: 136.2 cm3; (16)Surface Tension: 51 dyne/cm; (17)Density: 1.321 g/cm3; (18)Flash Point: 134.7 °C; (19)Enthalpy of Vaporization: 54.35 kJ/mol; (20)Boiling Point: 303.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000943 mmHg at 25 °C.
Preparation: this chemical is prepared by 4-Bromo-7-methoxy-benzo[1, 3]dioxole-5-carbaldehyde. This reaction needs reagents NaI, NaHCO3, Zn, Ag. Meanwhile, it needs solvents Dimethylsulfoxide and 1, 2-Dimethoxy-ethane. The reaction time is 40 minutes with reaction temperature of 60 °C. The yield is about 76 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 1-[3-Methoxy-4, 5-(methylenedioxy)phenyl]-2-nitropropene by heating. The reaction needs reagent Piperidine and solvent Benzene. The reaction time is 30 hours. The yield is about 60 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cc2OCOc2c(OC)c1
(2) InChI: InChI=1/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
(3) InChIKey: LOFRBHZYZCIOJO-UHFFFAOYAZ