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5-Acetyl-1,3-Benzodioxole
CAS: 3162-29-6 | C9H8O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3162-29-6
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
5-Acetyl-1,3-Benzodioxole
Ethanone, 1-(1,3-benzodioxol-5-yl)-
Acetophenone, 3′,4′-(methylenedioxy)-
Acetophenone, 3,4-methylenedioxy-
1-(1,3-Benzodioxol-5-yl)ethanone
Acetopiperone
1-Acetyl-3,4-(methylenedioxy)benzene
3′,4′-(Methylenedioxy)acetophenone
3,4-(Methylenedioxy)phenyl methyl ketone
Moskachan A
5-Acetyl-1,3-benzodioxole
NSC 21866
1-(Benzodioxol-5-yl)ethanone
1-(Benz[d][1,3]dioxol-5-yl)ethanone
1-(1,3-Dioxaindan-5-yl)ethan-1-one
1-(Benzo[d][1,3]dioxol-5-yl)ethanone
1-(2H-1,3-Benzodioxol-5-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
Key Properties
Boiling Point
138-140 °C
CAS Common Chemistry
Melting Point
85-86 °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 | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999994 g/mol | RDKit | |
| 164.047344116 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 | RDKit |
