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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
Names and Synonyms:
Trimethylene Carbonate
1,3-Dioxan-2-one
Carbonic acid, cyclic trimethylene ester
Carbonic acid, trimethylene ester
1,3-Propanediol, cyclic carbonate
m-Dioxan-2-one
Trimethylene carbonate
1,3-Propylene carbonate
Cyclic trimethylene carbonate
1,3-Carbonyldioxypropane
2-Oxo-1,3-dioxane
Cyclo(trimethylene carbonate)
m-Dioxanone
Identifiers:
SMILES:
O=C1OCCCO1
InChI:
InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2
Key Properties
Boiling Point
160-165 °C
CAS Common Chemistry
Melting Point
47-48 °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 | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| 102.031694052 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 | RDKit |
