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Molecule
Acetic Anhydride
CAS: 108-24-7 · C4H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-24-7
- Molecular Formula
- C4H6O3
- Molecular Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
108-24-7
SMILES
CC(=O)OC(C)=O
InChI Key
WFDIJRYMOXRFFG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
Names and Synonyms
- Acetic Anhydride Common Name
- Acetic acid, 1,1′-anhydride Synonym
- Acetic anhydride Synonym
- Acetic acid, anhydride Synonym
- Acetic oxide Synonym
- Acetyl oxide Synonym
- Ethanoic anhydride Synonym
- Acetyl anhydride Synonym
- Acetyl ether Synonym
- Acetyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.089 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.082 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.09600000000000009 | RDKit |
| 0.096 | RDKit | |
| Molar Refractivity | 22.44699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 102.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 102.09 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O3.
