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Isobutyric Anhydride
CAS: 97-72-3 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-72-3
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Isobutyric Anhydride
Propanoic acid, 2-methyl-, 1,1′-anhydride
Isobutyric anhydride
Propanoic acid, 2-methyl-, anhydride
Isobutyric acid anhydride
Isobutyryl anhydride
2-Methylpropanoic anhydride
Isobutanoic anhydride
2-Methylpropionic anhydride
2-Methylpropanoic acid anhydride
2-Methylpropionic acid anhydride
2-Methylpropanoyl-2-methylpropanoate
Identifiers:
SMILES:
CC(C)C(=O)OC(=O)C(C)C
InChI:
InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
181.5 °C @ Press: 734 Torr
CAS Common Chemistry
Melting Point
-53.5 °C
CAS Common Chemistry
Density
0.95 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 | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.094294308 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9535 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 181.5 °C @ Press: 734 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSACYLWPPQLVSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -53.5 °C | CAS Common Chemistry |
| Name | Isobutyric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.3681999999999999 | RDKit |
| Molar Refractivity | 40.775000000000006 | RDKit |
