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Molecule
Calone
CAS: 28940-11-6 · C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28940-11-6
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
28940-11-6
SMILES
Cc1ccc2c(c1)OCC(=O)CO2
InChI Key
SWUIQEBPZIHZQS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
Names and Synonyms
- Calone Common Name
- 2H-1,5-Benzodioxepin-3(4H)-one, 7-methyl- Synonym
- 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one Synonym
- Calone 1951 Synonym
- Watermelon ketone Synonym
- Calone Synonym
- 7-Methyl-2H-benzo[b][1,4]dioxepin-3(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calone | CAS Common Chemistry |
| Canonical SMILES | O=C1COC2=CC=C(C=C2OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWUIQEBPZIHZQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-39 °C @ Solvent: Pentane | CAS Common Chemistry |
| Name | 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.3353199999999998 | RDKit |
| 1.3353 | RDKit | |
| 1.41 | chempirical lib | |
| Molar Refractivity | 47.17600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 71-82 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
