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Molecule
2,2-Dimethyltrimethylene Carbonate
CAS: 3592-12-9 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3592-12-9
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
3592-12-9
SMILES
CC1(C)COC(=O)OC1
InChI Key
JRFXQKZEGILCCO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
Names and Synonyms
- 2,2-Dimethyltrimethylene Carbonate Systematic Name
- 1,3-Dioxan-2-one, 5,5-dimethyl- Synonym
- Carbonic acid, cyclic 2,2-dimethyltrimethylene ester Synonym
- Carbonic acid, 2,2-dimethyltrimethylene ester Synonym
- 5,5-Dimethyl-1,3-dioxan-2-one Synonym
- Cyclic 2,2-dimethyltrimethylene carbonate Synonym
- Neopentylene carbonate Synonym
- 5,5-Dimethyl-2-oxo-1,3-dioxane Synonym
- 5,5-Dimethyl-1,3-dioxane-2-one Synonym
- 2,2-Dimethyltrimethylene carbonate Synonym
- Neopentyl glycol carbonate Synonym
- NSC 14669 Synonym
- Cyclic 2,2-dimethylpropane carbonate Synonym
- 5,5-Dimethyltrimethylene carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.14299999999997 g/mol | RDKit | |
| 130.143 g/mol | RDKit | |
| 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 |
| 1.17 | chempirical lib | |
| Molar Refractivity | 31.080999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 110-120 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
