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Molecule
Butylidenephthalide
CAS: 551-08-6 · C12H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 551-08-6
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
551-08-6
SMILES
CCCC=C1OC(=O)c2ccccc21
InChI Key
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
Names and Synonyms
- Butylidenephthalide Common Name
- 1(3H)-Isobenzofuranone, 3-butylidene- Synonym
- Phthalide, 3-butylidene- Synonym
- 3-Butylidene-1(3H)-isobenzofuranone Synonym
- Butylidenephthalide Synonym
- 3-Butylidenephthalide Synonym
- Ligusticum lactone Synonym
- NSC 325307 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.226 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0930 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CCCC)C=2C=CC=CC12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WMBOCUXXNSOQHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Butylidenephthalide | 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 | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.998000000000001 | RDKit |
| 2.998 | RDKit | |
| Molar Refractivity | 54.74250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 188.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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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Quick conversion
MW = 188.23 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O2.
