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Molecule
Acetic Acid-D4
CAS: 1186-52-3 · C2H4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1186-52-3
- Molecular Formula
- C2H4O2
- Molecular Mass
- 64.08 g/mol
Identifiers
CAS Registry Number
1186-52-3
SMILES
[2H]OC(=O)C([2H])([2H])[2H]
InChI Key
QTBSBXVTEAMEQO-GUEYOVJQSA-N
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
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
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 | |
| 64.0764 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.137 g/cm3 @ 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 |
| 0 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.09089999999999998 | RDKit |
| 0.0909 | RDKit | |
| Molar Refractivity | 13.309800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 60.052 g/mol | chempirical lib |
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
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MW = 64.08 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4O2.
