Product Name

  • Name

    BETA-ASARONE

  • EINECS 226-096-6
  • CAS No. 5273-86-9
  • Article Data17
  • CAS DataBase
  • Density 1.028 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H16O3
  • Boiling Point 296 °C at 760 mmHg
  • Molecular Weight 208.257
  • Flash Point 107.7 °C
  • Transport Information
  • Appearance Colorless crystals
  • Safety 23-24/25
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 5273-86-9 (BETA-ASARONE)
  • Hazard Symbols HarmfulXn
  • 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;
  • PSA 27.69000
  • LogP 2.74550

(Z)-1,2,4-Trimethoxy-5-propenylbenzene 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

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