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Trimethylene Carbonate
CAS: 2453-03-4 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2453-03-4
- Molecular Formula
- C4H6O3
- Molecular Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
2453-03-4
SMILES
O=C1OCCCO1
InChI Key
YFHICDDUDORKJB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2
Names and Synonyms
- Trimethylene Carbonate Synonym
- 1,3-Dioxan-2-one Synonym
- Carbonic acid, cyclic trimethylene ester Synonym
- Carbonic acid, trimethylene ester Synonym
- 1,3-Propanediol, cyclic carbonate Synonym
- m-Dioxan-2-one Synonym
- Trimethylene carbonate Synonym
- 1,3-Propylene carbonate Synonym
- Cyclic trimethylene carbonate Synonym
- 1,3-Carbonyldioxypropane Synonym
- 2-Oxo-1,3-dioxane Synonym
- Cyclo(trimethylene carbonate) Synonym
- m-Dioxanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylene_carbonate | CAS Common Chemistry |
| Boiling Point | 160-165 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFHICDDUDORKJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | Trimethylene carbonate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.5433 | RDKit |
| Molar Refractivity | 21.91699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C4H6O3.
