Back to Search
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 Mass:
64.08 g/mol
Names and Synonyms:
Acetic Acid-D4
Acetic-d3 acid-d
Acetic acid-d4
Tetradeuteroacetic acid
Perdeuterioacetic acid
Acetic acid (CD3COOD)
Tetradeuterioacetic acid
Perdeuteroacetic acid
Identifiers:
SMILES:
[2H]OC(=O)C([2H])([2H])[2H]
InChI:
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
Key Properties
Melting Point
15.8-16 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 64.08 g/mol | CAS Common Chemistry |
| 64.07640711199998 g/mol | RDKit | |
| 64.046236352 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.137 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD | CAS Common Chemistry |
| InChI Key | InChIKey=QTBSBXVTEAMEQO-GUEYOVJQSA-N | CAS Common Chemistry |
| Melting Point | 15.8-16 °C | CAS Common Chemistry |
| Name | Acetic acid-d4 | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.09089999999999998 | RDKit |
| Molar Refractivity | 13.309800000000001 | RDKit |
