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Molecule
2,2,6-Trimethyl-4H-1,3-Dioxin-4-One
CAS: 5394-63-8 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5394-63-8
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
5394-63-8
SMILES
CC1=CC(=O)OC(C)(C)O1
InChI Key
XFRBXZCBOYNMJP-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3
Names and Synonyms
- 2,2,6-Trimethyl-4H-1,3-Dioxin-4-One Synonym
- 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl- Synonym
- m-Dioxin-4-one, 2,2,6-trimethyl- Synonym
- Crotonic acid, 3-(1-hydroxy-1-methylethoxy)-, δ-lactone Synonym
- 2,2,6-Trimethyl-4H-1,3-dioxin-4-one Synonym
- 2,2,6-Trimethyl-1,3-dioxin-4-one Synonym
- NSC 2391 Synonym
- 2,2,6-Trimethyl-2,4-dihydro-1,3-dioxin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.154 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0879 g/cm3 @ 20 °C | 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 |
| 1.2 | chempirical lib | |
| Molar Refractivity | 35.01299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 142.06299418 g/mol | RDKit |
| Boiling Point | 65-67 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.15 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O3.
