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Acetic Acid-D4
CAS: 1186-52-3 | C2H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1186-52-3
Molecular Formula:
C2H4O2
Molecular Weight:
64.07640711199998 g/mol
Names and Synonyms:
Acetic Acid-D4
Synonym
Acetic-d3 acid-d
Synonym
Acetic acid-d4
Synonym
Tetradeuteroacetic acid
Synonym
Perdeuterioacetic acid
Synonym
Acetic acid (CD3COOD)
Synonym
Tetradeuterioacetic acid
Synonym
Perdeuteroacetic acid
Synonym
Identifiers:
SMILES:
[2H]OC(=O)C([2H])([2H])[2H]
InChI:
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
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 | 64.07640711199998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 64.046236352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.09089999999999998 | RDKit |
| molecular_mass | 64.08 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)C None | Legacy Database |
| cas-density | 1.137 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD None | Legacy Database |
| cas-inchi-key | InChIKey=QTBSBXVTEAMEQO-GUEYOVJQSA-N None | Legacy Database |
| cas-melting-point | 15.8-16 °C None | Legacy Database |
| cas-name | Acetic acid-d4 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.309800000000001 | RDKit |