3-Butylidenephthalide

• CAS: 551-08-6
• Catalog Number: ACM551086-1
• Category: Inhibitors
• Molecular Weight: 188.22
• Molecular Formula: C12H12O2
• Description: 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae).
• Synonyms: 3-Butylidene-1(3H)-isobenzofuranone
• IUPAC Name: (3Z)-3-Butylidene-2-benzofuran-1-one
• Canonical SMILES: CCCC=C1C2=CC=CC=C2C(=O)O1
• InChI: InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
• InChI Key: WMBOCUXXNSOQHM-FLIBITNWSA-N
• Boiling Point: 139-142 °C
• Melting Point: 82.5 °C
• Flash Point: >230 °F
• Density: 1.103 g/mL at 25 °C(lit.)
• Solubility: Insoluble in water; soluble in oils
• Appearance: Oil
• Storage: 4°C, sealed storage, away from moisture and light*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light)
• Exact Mass: 188.083729621
• Isomeric SMILES: CCC/C=C\1/C2=CC=CC=C2C(=O)O1
• Monoisotopic Mass: 188.083729621
• Physical State: Liquid
• Refractive Index: n20/D 1.577(lit.)
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: PlantsUmbelliferae Ligusticum chuanxiong Hort.
• Topological Polar Surface Area: 26.3 Ų