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Molecule
Ligustilide
CAS: 4431-01-0 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4431-01-0
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
4431-01-0
SMILES
CCCC=C1OC(=O)C2=C1CCC=C2
InChI Key
IQVQXVFMNOFTMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3
Names and Synonyms
- Ligustilide Common Name
- 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro- Synonym
- 1,5-Cyclohexadiene-1-carboxylic acid, 2-(1-hydroxy-1-pentenyl)-, γ-lactone Synonym
- Ligustilide Synonym
- Phthalide, 3-butylidene-4,5-dihydro- Synonym
- 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone Synonym
- 3-Butylidene-4,5-dihydrophthalide Synonym
- 3-Butylidene-4,5-dihydro-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.242 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CCCC)C2=C1C=CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQVQXVFMNOFTMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ligustilide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.873800000000001 | RDKit |
| 2.8738 | RDKit | |
| Molar Refractivity | 54.483000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 190.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
