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Molecule
5-Acetyl-1,3-Benzodioxole
CAS: 3162-29-6 · C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3162-29-6
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
3162-29-6
SMILES
CC(=O)c1ccc2c(c1)OCO2
InChI Key
BMHMKWXYXFBWMI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
Names and Synonyms
- 5-Acetyl-1,3-Benzodioxole Systematic Name
- Ethanone, 1-(1,3-benzodioxol-5-yl)- Synonym
- Acetophenone, 3′,4′-(methylenedioxy)- Synonym
- Acetophenone, 3,4-methylenedioxy- Synonym
- 1-(1,3-Benzodioxol-5-yl)ethanone Synonym
- Acetopiperone Synonym
- 1-Acetyl-3,4-(methylenedioxy)benzene Synonym
- 3′,4′-(Methylenedioxy)acetophenone Synonym
- 3,4-(Methylenedioxy)phenyl methyl ketone Synonym
- Moskachan A Synonym
- 5-Acetyl-1,3-benzodioxole Synonym
- NSC 21866 Synonym
- 1-(Benzodioxol-5-yl)ethanone Synonym
- 1-(Benz[d][1,3]dioxol-5-yl)ethanone Synonym
- 1-(1,3-Dioxaindan-5-yl)ethan-1-one Synonym
- 1-(Benzo[d][1,3]dioxol-5-yl)ethanone Synonym
- 1-(2H-1,3-Benzodioxol-5-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999994 g/mol | RDKit | |
| Boiling Point | 138-140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C2OCOC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMHMKWXYXFBWMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C | CAS Common Chemistry |
| Name | 5-Acetyl-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.6179 | RDKit |
| Molar Refractivity | 42.56950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
