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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
Names and Synonyms:
4-Phenyl-1,3-Dioxane
1,3-Dioxane, 4-phenyl-
m-Dioxane, 4-phenyl-
4-Phenyl-1,3-dioxane
4-Phenyl-m-dioxane
(±)-4-Phenyl-m-dioxane
(±)-4-Phenyl-1,3-dioxane
NSC 406730
Identifiers:
SMILES:
c1ccc(C2CCOCO2)cc1
InChI:
InChI=1S/C10H12O2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-5,10H,6-8H2
Key Properties
Boiling Point
247 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.101 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.70400000000003 | RDKit |
