Back to Search
Molecule
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
Identifiers
CAS Registry Number
2879-20-1
SMILES
CC(=O)c1ccc2c(c1)OCCO2
InChI Key
HGVWMTAIIYNQSI-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(2,3-Dihydro-1,4-Benzodioxin-6-Yl)Ethanone Systematic Name
- Ethanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)- Synonym
- Ketone, 1,4-benzodioxan-6-yl methyl Synonym
- 1,4-Benzodioxin, ethanone deriv. Synonym
- 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone Synonym
- 6-Acetyl-1,4-benzodioxan Synonym
- 6-Acetyl-1,4-benzodioxane Synonym
- 6-Acetylbenzodioxane Synonym
- 1-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)ethanone Synonym
- 3,4-Ethylenedioxyacetophenone Synonym
- 1-(Benzodioxan-6-yl)ethanone Synonym
- 3′,4′-Ethylenedioxyacetophenone Synonym
- 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one Synonym
- 6-Acetyl-2,3-dihydro-1,4-benzodioxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999993 g/mol | RDKit | |
| 178.187 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 |
| 1.6604 | RDKit | |
| Molar Refractivity | 47.436500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
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
Convert
Quick conversion
MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
