Back to Search
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 Mass:
142.15 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
Key Properties
Boiling Point
65-67 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
12-13 °C
CAS Common Chemistry
Density
1.09 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 | 142.15 g/mol | CAS Common Chemistry |
| 142.154 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0879 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 65-67 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(OC(=C1)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFRBXZCBOYNMJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12-13 °C | CAS Common Chemistry |
| Name | 2,2,6-Trimethyl-4H-1,3-dioxin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.1997 | RDKit |
| Molar Refractivity | 35.01299999999999 | RDKit |
