Ligustilide

Catalog	ACM4431010
CAS	4431-01-0
Structure
Synonyms	3-[(Z)-Butylidene]-4,5-dihydrophthalide
IUPAC Name	(3Z)-3-Butylidene-4,5-dihydro-2-benzofuran-1-one
Molecular Weight	190.24
Molecular Formula	C12H14O2
Canonical SMILES	CCCC=C1C2=C(C=CCC2)C(=O)O1
InChI	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
InChI Key	IQVQXVFMNOFTMU-FLIBITNWSA-N
Boiling Point	377.9±11.0 °C
Melting Point	297-298ºC
Flash Point	158.6ºC
Purity	98%+
Density	1.10±0.1 g/cm³
Appearance	Oil
Exact Mass	190.099379685
Isomeric SMILES	CCC/C=C\1/C2=C(C=CCC2)C(=O)O1
Monoisotopic Mass	190.099379685
Physical State	Liquid
Topological Polar Surface Area	26.3 Ų