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1-(2,3-Dihydro-1,4-Benzodioxin-6-Yl)Ethanone
CAS: 2879-20-1 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2879-20-1
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
1-(2,3-Dihydro-1,4-Benzodioxin-6-Yl)Ethanone
Ethanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-
Ketone, 1,4-benzodioxan-6-yl methyl
1,4-Benzodioxin, ethanone deriv.
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone
6-Acetyl-1,4-benzodioxan
6-Acetyl-1,4-benzodioxane
6-Acetylbenzodioxane
1-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)ethanone
3,4-Ethylenedioxyacetophenone
1-(Benzodioxan-6-yl)ethanone
3′,4′-Ethylenedioxyacetophenone
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one
6-Acetyl-2,3-dihydro-1,4-benzodioxin
Identifiers:
SMILES:
CC(=O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
Key Properties
Melting Point
84-85 °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 | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999993 g/mol | RDKit | |
| 178.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2OCCOC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGVWMTAIIYNQSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.6603999999999999 | RDKit |
| Molar Refractivity | 47.436500000000024 | RDKit |
