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Molecule
4-Phenyl-1,3-Dioxane
CAS: 772-00-9 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 772-00-9
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
772-00-9
SMILES
c1ccc(C2CCOCO2)cc1
InChI Key
RCJRILMVFLGCJY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2
Names and Synonyms
- 4-Phenyl-1,3-Dioxane Synonym
- 1,3-Dioxane, 4-phenyl- Synonym
- m-Dioxane, 4-phenyl- Synonym
- 4-Phenyl-1,3-dioxane Synonym
- 4-Phenyl-m-dioxane Synonym
- (±)-4-Phenyl-m-dioxane Synonym
- (±)-4-Phenyl-1,3-dioxane Synonym
- NSC 406730 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.101 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | O1COC(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCJRILMVFLGCJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Phenyl-1,3-dioxane | 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 | 2.1220999999999997 | RDKit |
| 2.1221 | RDKit | |
| 2.01 | chempirical lib | |
| Molar Refractivity | 45.70400000000003 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
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1
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200 ppm
180
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| 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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Quick conversion
MW = 164.20 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
