chempirical

Butylidenephthalide

C12H12O2CAS 551-08-6188.23 g/mol

Open in Covalent MOL file
OO
AlkeneEsterLactone

Properties

Molecular formula
C12H12O2
Molar mass
188.23 g/mol
Exact mass
188.0837 Da
Density
1.093 g/mL (at 20 °C)
Melting point
82–83 °C
Boiling point
140 °C
logP
3.00Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
551-08-6
SMILES
CCCC=C1OC(=O)c2ccccc21
InChIKey
WMBOCUXXNSOQHM-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • 1(3H)-Isobenzofuranone, 3-butylidene-
  • Phthalide, 3-butylidene-
  • 3-Butylidene-1(3H)-isobenzofuranone
  • 3-Butylidenephthalide
  • Ligusticum lactone
  • NSC 325307

Work with Butylidenephthalide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Propylidenephthalide17369-59-471 % similar Benzylidenephthalide575-61-153 % similar Dipropyl phthalate131-16-851 % similar Phthalic anhydride85-44-950 % similar Dibutyl phthalate84-74-249 % similar Dipentyl phthalate131-18-048 % similar 3-(p-Chlorobenzylidene)phthalide20526-97-047 % similar Di-n-octyl phthalate117-84-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Dimethoxynaphthalene10075-62-4 2-Acetyl-1-tetralone17216-08-9 Allyl cinnamate1866-31-5 2,3-Bis(hydroxymethyl)naphthalene31554-15-1 2,7-Dimethoxynaphthalene3469-26-9 1,6-Dimethoxynaphthalene3900-49-0 3-(Phenylmethylene)-2,4-pentanedione4335-90-4 5-Phenylcyclohexane-1,3-dione493-72-1

Elsewhere

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