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Kakuol
CAS: 18607-90-4 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18607-90-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Kakuol
1-Propanone, 1-(6-hydroxy-1,3-benzodioxol-5-yl)-
Propiophenone, 2′-hydroxy-4′,5′-(methylenedioxy)-
1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone
Kakuol
2-Hydroxy-4,5-methylenedioxypropiophenone
Identifiers:
SMILES:
CCC(=O)c1cc2c(cc1O)OCO2
InChI:
InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
Key Properties
Melting Point
110 °C @ Solvent: Ligroine
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999995 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C2OCOC2=CC1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLLMHZXMVHNZOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Kakuol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.7135999999999998 | RDKit |
| Molar Refractivity | 48.85130000000003 | RDKit |
