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Molecule
5-Methyl-1,3-Benzodioxole
CAS: 7145-99-5 · C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7145-99-5
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
7145-99-5
SMILES
Cc1ccc2c(c1)OCO2
InChI Key
GHPODDMCSOYWNE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
Names and Synonyms
- 5-Methyl-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 5-methyl- Synonym
- Toluene, 3,4-(methylenedioxy)- Synonym
- 5-Methyl-1,3-benzodioxole Synonym
- 3,4-(Methylenedioxy)toluene Synonym
- 5-Methylbenzo[d][1,3]dioxole Synonym
- NSC 15642 Synonym
- 4-Methyl-1,2-methylenedioxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| Boiling Point | 193-195 °C | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHPODDMCSOYWNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.72372 | RDKit |
| 1.7237 | RDKit | |
| Molar Refractivity | 37.30200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
