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Molecule
Pimpinellin
CAS: 131-12-4 · C13H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-12-4
- Molecular Formula
- C13H10O5
- Molecular Mass
- 246.22 g/mol
Identifiers
CAS Registry Number
131-12-4
SMILES
COc1c(OC)c2occc2c2oc(=O)ccc12
InChI Key
BQPRWZCEKZLBHL-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
Names and Synonyms
- Pimpinellin Common Name
- 2H-Furo[2,3-h]-1-benzopyran-2-one, 5,6-dimethoxy- Synonym
- Pimpinellin Synonym
- 5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one Synonym
- Pimpinelline Synonym
- Pimpinecilin Synonym
- 6,7-Dimethoxyangelicin Synonym
- Pimpinelin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.22 g/mol | CAS Common Chemistry |
| 246.21799999999996 g/mol | RDKit | |
| 246.218 g/mol | RDKit | |
| 247.226 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=C3C=COC3=C(OC)C(OC)=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQPRWZCEKZLBHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Pimpinellin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.81 Ų | RDKit |
| LogP | 2.556400000000001 | RDKit |
| 2.5564 | RDKit | |
| Molar Refractivity | 65.36000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 246.05282342 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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0 ppm
| 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 = 246.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O5.
