Basic information
- Name:
1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-
- Superlist Name:
- Ligustilide
- CAS No.:
4431-01-0
- Molecular Structure:
- Formula:
- C12H14O2
- Molecular Weight:
- 190.24
- 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;
- Density:
- 1.1 g/cm3
- Boiling Point:
- 377.9 °C at 760 mmHg
- Flash Point:
- 158.6 °C
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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.
-Isobenzofuranone, 3-butylidene-4,5-dihydro-.jpg)
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
