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2,2-Dimethyltrimethylene Carbonate
CAS: 3592-12-9 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3592-12-9
Molecular Formula:
C6H10O3
Molecular Weight:
130.14299999999997 g/mol
Names and Synonyms:
2,2-Dimethyltrimethylene Carbonate
5,5-Dimethyltrimethylene carbonate
Cyclic 2,2-dimethylpropane carbonate
NSC 14669
Neopentyl glycol carbonate
2,2-Dimethyltrimethylene carbonate
5,5-Dimethyl-1,3-dioxane-2-one
5,5-Dimethyl-2-oxo-1,3-dioxane
Neopentylene carbonate
Cyclic 2,2-dimethyltrimethylene carbonate
5,5-Dimethyl-1,3-dioxan-2-one
Carbonic acid, 2,2-dimethyltrimethylene ester
Carbonic acid, cyclic 2,2-dimethyltrimethylene ester
1,3-Dioxan-2-one, 5,5-dimethyl-
Identifiers:
SMILES:
CC1(C)COC(=O)OC1
InChI:
InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1794 | RDKit |
| molecular_mass | 130.14 g/mol | Legacy Database |
| cas-boiling-point | 110-120 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC(C)(C)CO1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JRFXQKZEGILCCO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 110-111 °C None | Legacy Database |
| cas-name | 2,2-Dimethyltrimethylene carbonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.080999999999985 | RDKit |
