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Ligustilide

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Name

Ligustilide

EINECS N/A
CAS No. 4431-01-0 Density 1.1 g/cm3
PSA 26.30000 LogP 2.87380
Solubility N/A 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 N/A Appearance Yellow brown powder
Safety 24/25 Risk Codes 22/23
Molecular Structure Molecular Structure of 4431-01-0 (Ligustilide) Hazard Symbols N/A
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;

 

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.

1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro- can be prepared by (Z,Z')-diligustilide.

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

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