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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
Names and Synonyms:
Butylidenephthalide
1(3H)-Isobenzofuranone, 3-butylidene-
Phthalide, 3-butylidene-
3-Butylidene-1(3H)-isobenzofuranone
Butylidenephthalide
3-Butylidenephthalide
Ligusticum lactone
NSC 325307
Identifiers:
SMILES:
CCCC=C1OC(=O)c2ccccc21
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
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Melting Point
82-83 °C
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.226 g/mol | RDKit | |
| 188.083729624 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0930 g/cm3 @ Temp: 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 |
| Molar Refractivity | 54.74250000000003 | RDKit |
