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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
Names and Synonyms:
Isobutyl Acetoacetate
Butanoic acid, 3-oxo-, 2-methylpropyl ester
Acetoacetic acid, isobutyl ester
Isobutyl acetoacetate
2-Methylpropyl 3-oxobutanoate
Isobutyl 3-oxobutanoate
Identifiers:
SMILES:
CC(=O)CC(=O)OCC(C)C
InChI:
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
84.5 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
177-179 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Density
0.97 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9697 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 84.5 °C @ Press: 11 Torr | 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 |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.09500000000001 | RDKit |
