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Molecule
Isovaleric Anhydride
CAS: 1468-39-9 · C10H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1468-39-9
- Molecular Formula
- C10H18O3
- Molecular Mass
- 186.25 g/mol
Identifiers
CAS Registry Number
1468-39-9
SMILES
CC(C)CC(=O)OC(=O)CC(C)C
InChI Key
FREZLSIGWNCSOQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
Names and Synonyms
- Isovaleric Anhydride Common Name
- Butanoic acid, 3-methyl-, 1,1′-anhydride Synonym
- Isovaleric anhydride Synonym
- Butanoic acid, 3-methyl-, anhydride Synonym
- Isovaleric acid anhydride Synonym
- Isovaleryl anhydride Synonym
- 3-Methylbutanoic anhydride Synonym
- Isopentanoic anhydride Synonym
- 3-Methylbutyric anhydride Synonym
- 3-Methylbutanoyl 3-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.25099999999998 g/mol | RDKit | |
| 186.251 g/mol | RDKit | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FREZLSIGWNCSOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isovaleric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.1483999999999996 | RDKit |
| 2.1484 | RDKit | |
| Molar Refractivity | 50.009000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 186.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 186.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O3.
