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Ligustilide
CAS: 4431-01-0 | C12H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4431-01-0
Molecular Formula:
C12H14O2
Molecular Mass:
190.24 g/mol
Names and Synonyms:
Ligustilide
1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-
1,5-Cyclohexadiene-1-carboxylic acid, 2-(1-hydroxy-1-pentenyl)-, γ-lactone
Ligustilide
Phthalide, 3-butylidene-4,5-dihydro-
3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone
3-Butylidene-4,5-dihydrophthalide
3-Butylidene-4,5-dihydro-2-benzofuran-1-one
Identifiers:
SMILES:
CCCC=C1OC(=O)C2=C1CCC=C2
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
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 | 190.24 g/mol | CAS Common Chemistry |
| 190.24199999999996 g/mol | RDKit | |
| 190.099379688 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 |
| Molar Refractivity | 54.483000000000025 | RDKit |
