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Molecule
3,4-Methylenedioxypropiophenone
CAS: 28281-49-4 · C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28281-49-4
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
28281-49-4
SMILES
CCC(=O)c1ccc2c(c1)OCO2
InChI Key
RVBJGSPBFIUTTR-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
Names and Synonyms
- 3,4-Methylenedioxypropiophenone Systematic Name
- 1-Propanone, 1-(1,3-benzodioxol-5-yl)- Synonym
- Propiophenone, 3′,4′-(methylenedioxy)- Synonym
- 1-(1,3-Benzodioxol-5-yl)-1-propanone Synonym
- 3′,4′-(Methylenedioxy)propiophenone Synonym
- 3,4-Methylenedioxyphenyl ethyl ketone Synonym
- 3,4-Methylenedioxypropiophenone Synonym
- 5-Propanoyl-1,3-benzodioxole Synonym
- NSC 29484 Synonym
- 1-(Benz[d][1,3]dioxol-5-yl)propan-1-one Synonym
- 1-(Benzo[d][1,3]dioxol-5-yl)propan-1-one Synonym
- 1-(2H-1,3-Benzodioxol-5-yl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999995 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Methylenedioxypropiophenone | CAS Common Chemistry |
| Boiling Point | 128 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C2OCOC2=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVBJGSPBFIUTTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | 3′,4′-(Methylenedioxy)propiophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.008 | RDKit |
| Molar Refractivity | 47.18650000000003 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
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1
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200 ppm
180
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100
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20
0 ppm
| 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.
External Resources
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
