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Isobutyl Isobutyrate
CAS: 97-85-8 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-85-8
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
Isobutyl Isobutyrate
Propanoic acid, 2-methyl-, 2-methylpropyl ester
Isobutyric acid, isobutyl ester
Isobutyl isobutyrate
2-Methylpropyl isobutyrate
2-Methylpropyl 2-methylpropanoate
2-Methylpropyl 2-methylpropionate
2-Methylpropionic acid isobutyl ester
Isobutyl isobutanoate
NSC 6538
Identifiers:
SMILES:
CC(C)COC(=O)C(C)C
InChI:
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
Key Properties
Boiling Point
148.6 °C
CAS Common Chemistry
Melting Point
-80.66 °C
CAS Common Chemistry
Density
0.88 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 | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8750 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 148.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXGUIWHIADMCFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.66 °C | CAS Common Chemistry |
| Name | Isobutyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8416000000000001 | RDKit |
| Molar Refractivity | 40.635000000000005 | RDKit |
