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(4S)-4-Methyl-1,3-Dioxolan-2-One
CAS: 51260-39-0 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51260-39-0
Molecular Formula:
C4H6O3
Molecular Weight:
102.08899999999998 g/mol
Names and Synonyms:
(4S)-4-Methyl-1,3-Dioxolan-2-One
(S)-(-)-Propylene carbonate
(4S)-4-Methyl-1,3-dioxolan-2-one
(S)-4-Methyl-1,3-dioxolan-2-one
(-)-(4S)-4-Methyl-1,3-dioxolan-2-one
(S)-(-)-1,2-Propylene carbonate
(-)-1-Methyl-2,4-dioxolan-3-one
(S)-Propylene carbonate
(4S)-4-Methyl-1,3-dioxolan-2-one
1,3-Dioxolan-2-one, 4-methyl-, (S)-
1,3-Dioxolan-2-one, 4-methyl-, (4S)-
Identifiers:
SMILES:
C[C@H]1COC(=O)O1
InChI:
InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/t3-/m0/s1
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 | 102.08899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 0.5417000000000001 | RDKit |
| molecular_mass | 102.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OCC(O1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=RUOJZAUFBMNUDX-VKHMYHEASA-N None | Legacy Database |
| cas-name | (4S)-4-Methyl-1,3-dioxolan-2-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.89499999999999 | RDKit |
