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Substance Name: Butylphthalide [INN]
RN: 6066-49-5
UNII: 822Q956KGM
InChIKey: HJXMNVQARNZTEE-UHFFFAOYSA-N

Note

  • Isolated from phenolic part of Ligusticum wallichii Franch.

Molecular Formula

  • C12-H14-O2

Molecular Weight

  • 190.241
 

Classification Codes

  • Central Nervous System Agents
  • Hematologic Agents
  • Neuroprotective Agents
  • Platelet Aggregation Inhibitors
  • Protective Agents
  • Skin / Eye Irritant
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Names and Synonyms

Results Name

  • Butylphthalide [INN]

Name of Substance

  • 3-n-Butylphthalide
  • Butylphthalide [INN]

Synonyms

  • 1(3H)-Isobenzofuranone, 3-butyl-
  • 3-Butyl-1(3H)-isobenzofuranone
  • 3-Butylphthalide
  • 3-n-Butylphthalide
  • Butylphthalide
  • CCRIS 7107
  • EINECS 228-000-8
  • FEMA No. 3334
  • Phthalide, 3-butyl-
  • UNII-822Q956KGM

Systematic Names

  • 1(3H)-Isobenzofuranone, 3-butyl-
  • 3-Butylphthalide
  • 3-n-Butylphthalide
  • Phthalide, 3-butyl-

Superlist Name

  • 3-Butylphthalide

Registry Numbers

CAS Registry Number

  • 6066-49-5

FDA UNII

  • 822Q956KGM

Other Registry Number

  • 93133-67-6

System Generated Number

  • 0006066495

Structure Descriptors

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

InChIKey

HJXMNVQARNZTEE-UHFFFAOYSA-N

Smiles

c12c(C(=O)O[C@@H]1CCCC)cccc2

Toxicity

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.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.8 (none)   EXP
Water Solubility 199 mg/L 25 EST
Vapor Pressure 1.96E-04 mm Hg 25 EST
Henry's Law Constant 3.95E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.08E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.