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Acetic Anhydride
CAS: 108-24-7 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-24-7
Molecular Formula:
C4H6O3
Molecular Mass:
102.09 g/mol
Names and Synonyms:
Acetic Anhydride
Acetic acid, 1,1′-anhydride
Acetic anhydride
Acetic acid, anhydride
Acetic oxide
Acetyl oxide
Ethanoic anhydride
Acetyl anhydride
Acetyl ether
Acetyl acetate
Identifiers:
SMILES:
CC(=O)OC(C)=O
InChI:
InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
Key Properties
Boiling Point
139.5 °C
CAS Common Chemistry
Melting Point
-73 °C
CAS Common Chemistry
Density
1.08 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 | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| 102.031694052 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.082 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetic_anhydride | CAS Common Chemistry |
| Boiling Point | 139.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFDIJRYMOXRFFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73 °C | CAS Common Chemistry |
| Name | Acetic anhydride | 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 | 43.370000000000005 Ų | RDKit |
| LogP | 0.09600000000000009 | RDKit |
| Molar Refractivity | 22.44699999999999 | RDKit |
