Back to Search
Molecule
3,4-Methylenedioxyphenylpropan-2-One
CAS: 4676-39-5 · C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4676-39-5
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
4676-39-5
SMILES
CC(=O)Cc1ccc2c(c1)OCO2
InChI Key
XIYKRJLTYKUWAM-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3
Names and Synonyms
- 3,4-Methylenedioxyphenylpropan-2-One Systematic Name
- 2-Propanone, 1-(1,3-benzodioxol-5-yl)- Synonym
- 2-Propanone, 1-[3,4-(methylenedioxy)phenyl]- Synonym
- 2-Propanone, [3,4-(methylenedioxy)phenyl]- Synonym
- 1-(1,3-Benzodioxol-5-yl)-2-propanone Synonym
- 1-(Acetonyl)-3,4-methylenedioxybenzene Synonym
- 5-Acetonyl-1,3-benzodioxole Synonym
- 3,4-Methylenedioxybenzyl methyl ketone Synonym
- Methyl piperonyl ketone Synonym
- 3,4-Methylenedioxyphenyl-2-propanone Synonym
- 1-(3,4-Methylenedioxyphenyl)-2-propanone Synonym
- 3,4-Methylenedioxyphenylacetone Synonym
- (1,3-Benzodioxolan-5-yl)acetone Synonym
- NSC 16688 Synonym
- 1-(2H-1,3-Benzodioxol-5-yl)propan-2-one Synonym
- 1-(Benzo[d][1,3]dioxol-5-yl)propan-2-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-Methylenedioxyphenylpropan-2-one | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIYKRJLTYKUWAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 3,4-Methylenedioxyphenyl-2-propanone | 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 | 1.5468 | RDKit |
| 1.41 | chempirical lib | |
| Molar Refractivity | 46.95000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 156 °C @ 11 Torr | CAS Common Chemistry |
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.
