3-Butylidenephthalide

Catalog	ACM551086-1
CAS	551-08-6
Structure
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
Molecular Weight	188.22
Molecular Formula	C12H12O2
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
Purity	98%+
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.)
Topological Polar Surface Area	26.3 Ų