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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 Mass:
130.14 g/mol
Names and Synonyms:
2,2-Dimethyltrimethylene Carbonate
1,3-Dioxan-2-one, 5,5-dimethyl-
Carbonic acid, cyclic 2,2-dimethyltrimethylene ester
Carbonic acid, 2,2-dimethyltrimethylene ester
5,5-Dimethyl-1,3-dioxan-2-one
Cyclic 2,2-dimethyltrimethylene carbonate
Neopentylene carbonate
5,5-Dimethyl-2-oxo-1,3-dioxane
5,5-Dimethyl-1,3-dioxane-2-one
2,2-Dimethyltrimethylene carbonate
Neopentyl glycol carbonate
NSC 14669
Cyclic 2,2-dimethylpropane carbonate
5,5-Dimethyltrimethylene carbonate
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
Key Properties
Boiling Point
110-120 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
110-111 °C
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 | 130.14 g/mol | CAS Common Chemistry |
| 130.14299999999997 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 110-120 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(C)(C)CO1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRFXQKZEGILCCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 2,2-Dimethyltrimethylene carbonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.1794 | RDKit |
| Molar Refractivity | 31.080999999999985 | RDKit |
