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Molecule
4-Methyl-2-Phenyl-1,3-Dioxolane
CAS: 2568-25-4 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2568-25-4
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
2568-25-4
SMILES
CC1COC(c2ccccc2)O1
InChI Key
CDIKGISJRLTLRA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
Names and Synonyms
- 4-Methyl-2-Phenyl-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 4-methyl-2-phenyl- Synonym
- 4-Methyl-2-phenyl-1,3-dioxolane Synonym
- Benzaldehyde propylene glycol acetal Synonym
- 2-Phenyl-4-methyl-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Boiling Point | 118 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC(OC1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDIKGISJRLTLRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-phenyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1205 | RDKit |
| 2.01 | chempirical lib | |
| Molar Refractivity | 45.68200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
