Ligustilide supplier | CasNO.4431-01-0

Name
Ligustilide
EINECS
CAS No. 4431-01-0
Density 1.1 g/cm³
Solubility
Melting Point 297-298ºC
Formula C₁₂H₁₄O₂
Boiling Point 377.9 °C at 760 mmHg
Molecular Weight 190.24
Flash Point 158.6 °C
Transport Information
Appearance Yellow brown powder
Safety 24/25
Risk Codes 22/23
Molecular Structure
Hazard Symbols
Synonyms 1,5-Cyclohexadiene-1-carboxylicacid, 2-(1-hydroxy-1-pentenyl)-, g-lactone (7CI);Ligustilide (6CI);Phthalide, 3-butylidene-4,5-dihydro-(8CI);3-Butylidene-4,5-dihydrophthalide;
PSA 26.30000
LogP 2.87380

Ligustilide Specification

The systematic name of this chemical is 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-. With the CAS registry number 4431-01-0, it is also named as Ligustilide. In addition, the molecular formula is C₁₂H₁₄O₂ and the molecular weight is 190.24. This chemical can be found in Umbelliferae plants.

Physical properties about this chemical are: (1)ACD/LogP: 2.63; (2)ACD/LogD (pH 5.5): 2.63; (3)ACD/LogD (pH 7.4): 2.63; (4)ACD/BCF (pH 5.5): 58.69; (5)ACD/BCF (pH 7.4): 58.69; (6)ACD/KOC (pH 5.5): 642.02; (7)ACD/KOC (pH 7.4): 642.02; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.544; (12)Molar Refractivity: 54.42 cm³; (13)Molar Volume: 172.2 cm³; (14)Polarizability: 21.57 ×10^-24cm³; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.1 g/cm³; (17)Flash Point: 158.6 °C; (18)Enthalpy of Vaporization: 62.57 kJ/mol; (19)Boiling Point: 377.9 °C at 760 mmHg; (20)Vapour Pressure: 6.55E-06 mmHg at 25°C.

Preparation of 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-: it can be prepared by (Z,Z')-diligustilide. This reaction will need solvent toluene. The yield is about 60% by heating.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O/C(C1=C2\C=C/CC1)=C\CCC
(2)InChI: InChI=1/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-
(3)InChIKey: IQVQXVFMNOFTMU-FLIBITNWBE

Product Name

Ligustilide

Ligustilide Specification

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