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Molecule
Isobutyl Butyrate
CAS: 539-90-2 · C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 539-90-2
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
539-90-2
SMILES
CCCC(=O)OCC(C)C
InChI Key
RGFNRWTWDWVHDD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
Names and Synonyms
- Isobutyl Butyrate Synonym
- Butanoic acid, 2-methylpropyl ester Synonym
- Butyric acid, isobutyl ester Synonym
- Isobutyl butyrate Synonym
- 2-Methylpropyl butyrate Synonym
- Isobutyl n-butyrate Synonym
- Isobutyl butanoate Synonym
- 2-Methylpropyl butanoate Synonym
- NSC 406938 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 | |
| Boiling Point | 156.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGFNRWTWDWVHDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9857 | RDKit |
| Molar Refractivity | 40.705000000000005 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
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8
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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
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MW = 144.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
