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Isoimperatorin
CAS: 482-45-1 | C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
482-45-1
Molecular Formula:
C16H14O4
Molecular Mass:
270.28 g/mol
Names and Synonyms:
Isoimperatorin
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-buten-1-yl)oxy]-
Isoimperatorin
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]-
4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Identifiers:
SMILES:
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
InChI:
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
Key Properties
Melting Point
109 °C
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 | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| 270.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGWDEVSBEKYORK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Isoimperatorin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.580000000000005 Ų | RDKit |
| LogP | 3.8842000000000025 | RDKit |
| Molar Refractivity | 77.18200000000003 | RDKit |
