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| CAS No.: | 5273-86-9 |
|---|---|
| Name: | BETA-ASARONE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C12H16O3 |
| Molecular Weight: | 208.257 |
| Synonyms: | Benzene,1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-;Benzene,1,2,4-trimethoxy-5-(1Z)-1-propenyl- (9CI);Benzene, 1,2,4-trimethoxy-5-propenyl-,(Z)- (8CI);b-Asarone(6CI);(Z)-Asarone;cis-Asarone;cis-Isoasarone;cis-b-Asarone; |
| EINECS: | 226-096-6 |
| Density: | 1.028 g/cm3 |
| Boiling Point: | 296 °C at 760 mmHg |
| Flash Point: | 107.7 °C |
| Appearance: | Colorless crystals |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 23-24/25 |
| PSA: | 27.69000 |
| LogP: | 2.74550 |
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Specification
The IUPAC name of cis-beta-Asarone is 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene. With the CAS registry number 5273-86-9, it is also named as (Z)-5-Propenyl-1,2,4-trimethoxybenzene. The classification codes are Mutation data; Tumor data. It is highly toxic and flammable. When heated to decomposition it emits acrid smoke and irritating vapors. In addition, cis-beta-Asarone is used in relieving asthma, reducing phlegm and relieving a cough. Moreover, it should be stored below 0 °C and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 109.39; (6)ACD/BCF (pH 7.4): 109.39; (7)ACD/KOC (pH 5.5): 1002.55; (8)ACD/KOC (pH 7.4): 1002.55; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 62.17 cm3; (14)Molar Volume: 202.4 cm3; (15)Polarizability: 24.64×10-24 cm3; (16)Surface Tension: 31.6 dyne/cm; (17)Enthalpy of Vaporization: 51.43 kJ/mol; (18)Vapour Pressure: 0.0026 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 208.109944; (21)MonoIsotopic Mass: 208.109944; (22)Topological Polar Surface Area: 27.7; (23)Heavy Atom Count: 15; (24)Complexity: 203.
When you are using this chemical, please be cautious about it as the following:
The cis-beta-Asarone is harmful if swallowed, so people should not breathe vapour and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O(c1cc(c(OC)cc1OC)\C=C/C)C
2. InChI:InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
3. InChIKey:RKFAZBXYICVSKP-WAYWQWQTBE
4. Std. InChI:InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
5. Std. InChIKey:RKFAZBXYICVSKP-WAYWQWQTSA-N