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Molecule
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
Identifiers
CAS Registry Number
97-85-8
SMILES
CC(C)COC(=O)C(C)C
InChI Key
RXGUIWHIADMCFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
Names and Synonyms
- Isobutyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, 2-methylpropyl ester Synonym
- Isobutyric acid, isobutyl ester Synonym
- Isobutyl isobutyrate Synonym
- 2-Methylpropyl isobutyrate Synonym
- 2-Methylpropyl 2-methylpropanoate Synonym
- 2-Methylpropyl 2-methylpropionate Synonym
- 2-Methylpropionic acid isobutyl ester Synonym
- Isobutyl isobutanoate Synonym
- NSC 6538 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.21399999999997 g/mol | RDKit | |
| 144.214 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8750 g/cm3 @ 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 |
| 1.8416 | RDKit | |
| Molar Refractivity | 40.635000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 144.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 144.21 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
