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2,2,6-Trimethyl-4H-1,3-Dioxin-4-One
CAS: 5394-63-8 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5394-63-8
Molecular Formula:
C7H10O3
Molecular Weight:
142.154 g/mol
Names and Synonyms:
2,2,6-Trimethyl-4H-1,3-Dioxin-4-One
4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-
m-Dioxin-4-one, 2,2,6-trimethyl-
Crotonic acid, 3-(1-hydroxy-1-methylethoxy)-, δ-lactone
2,2,6-Trimethyl-4H-1,3-dioxin-4-one
2,2,6-Trimethyl-1,3-dioxin-4-one
NSC 2391
2,2,6-Trimethyl-2,4-dihydro-1,3-dioxin-4-one
Identifiers:
SMILES:
CC1=CC(=O)OC(C)(C)O1
InChI:
InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.15 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 65-67 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(OC(=C1)C)(C)C None | Legacy Database |
| cas-density | 1.0879 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XFRBXZCBOYNMJP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 12-13 °C None | Legacy Database |
| cas-name | 2,2,6-Trimethyl-4H-1,3-dioxin-4-one None | Legacy Database |
| LogP | 1.1997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.01299999999999 | RDKit |
