Back to Search
Molecule
Isobutyl Acetoacetate
CAS: 7779-75-1 · C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7779-75-1
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
7779-75-1
SMILES
CC(=O)CC(=O)OCC(C)C
InChI Key
ZYXNLVMBIHVDRH-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
Names and Synonyms
- Isobutyl Acetoacetate Common Name
- Butanoic acid, 3-oxo-, 2-methylpropyl ester Synonym
- Acetoacetic acid, isobutyl ester Synonym
- Isobutyl acetoacetate Synonym
- 2-Methylpropyl 3-oxobutanoate Synonym
- Isobutyl 3-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9697 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(C)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYXNLVMBIHVDRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Isobutyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1647 | RDKit |
| Molar Refractivity | 41.09500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 84.5 °C @ 11 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 158.20 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
