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3-n-Butylphthalide

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Name 3-n-Butylphthalide EINECS 228-000-8
CAS No. 6066-49-5 Density 1.077 g/cm3
Solubility Melting Point
Formula C12H14O2 Boiling Point 312.775 °C at 760 mmHg
Molecular Weight 190.24 Flash Point 128.282 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 6066-49-5 (3-n-Butylphthalide) Hazard Symbols
Synonyms

3-Butylphthalide;3-Butyl-1(3H)-isobenzofuranone;Butylphthalide;1(3H)-Isobenzofuranone, 3-butyl-;Phthalide, 3-butyl-;

 

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 3-n-Butylphthalide, with the CAS registry number 6066-49-5, is also known as 1(3H)-Isobenzofuranone, 3-butyl-. Its EINECS number is 228-000-8. This chemical's molecular formula is C12H14O2 and molecular weight is 190.24. What's more, its systematic name is 3-Butyl-2-benzofuran-1(3H)-one. Its classification codes are: (1)Central Nervous System Agents; (2)Hematologic Agents; (3)Neuroprotective agents; (4)Platelet Aggregation Inhibitors; (5)Protective Agents; (6)Skin / Eye Irritant. This chemical may be beneficial for the treatment of ischemic stroke with multiple actions on different pathophysiological processes. It is isolated from phenolic part of Ligusticum wallichii Franch. 

Physical properties of 3-n-Butylphthalide are: (1)ACD/LogP: 3.053; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 123.18; (6)ACD/BCF (pH 7.4): 123.18; (7)ACD/KOC (pH 5.5): 1091.51; (8)ACD/KOC (pH 7.4): 1091.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 54.144 cm3; (15)Molar Volume: 176.651 cm3; (16)Polarizability: 21.464×10-24cm3; (17)Surface Tension: 37.18 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 128.282 °C; (20)Enthalpy of Vaporization: 55.38 kJ/mol; (21)Boiling Point: 312.775 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-(w-iodobutyl)phthalide by heating. This reaction will need reagent tributyltin hydride and solvent benzene with the reaction time of 3 hours. The yield is about 87%.

3-n-Butylphthalide can be prepared by 3-(w-iodobutyl)phthalide by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(c2ccccc12)CCCC
(2)Std. InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
(3)Std. InChIKey: HJXMNVQARNZTEE-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2450mg/kg (2450mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 251, 1979.

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