1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene

• ChemBase ID: 148414
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C/C=C\c1cc(c(cc1OC)OC)OC
• Canonical SMILES: C/C=C\c1cc(OC)c(cc1OC)OC
• 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-
• InChIKey: RKFAZBXYICVSKP-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene
• IUPAC Traditional name: β-asarone
• Synonyms: β-Asarone; cis-1-Propenyl-2,4,5-trimethoxybenzene; cis-2,4,5-Trimethoxy-1-propenylbenzene; β-Asarone; β-细辛醚; 顺式-2,4,5-三甲氧基-1-丙烯基苯; 顺式-2,4,5-三甲氧基-1-丙烯基苯

Database IDs

• CAS Number: 5273-86-9
• EC Number: 226-096-6
• MDL Number: MFCD00009281
• Beilstein Number: 1910605
• PubChem SID: 24853209; 162242590
• PubChem CID: 5281758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.623569
• LogD (pH = 7.4): 2.623569
• Log P: 2.623569
• Molar Refractivity: 60.8074 cm^3
• Polarizability: 23.236055 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Flash Point: 113 °C; 235.4 °F
• Density: 1.073 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.558(lit.)

Safety Information

• RTECS: DC3000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 70%; 95.0
• Linear Formula: (CH3O)3C6H2CH=CHCH3

DETAILS

Sigma Aldrich - 221074

Other Notes
Remainder trans (α-asarone)
Packaging
1, 5 g in glass bottle