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Molecule
Butyl Isobutyrate
CAS: 97-87-0 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-87-0
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
97-87-0
SMILES
CCCCOC(=O)C(C)C
InChI Key
JSLCOZYBKYHZNL-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
Names and Synonyms
- Butyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, butyl ester Synonym
- Isobutyric acid, butyl ester Synonym
- Butyl isobutyrate Synonym
- n-Butyl isobutyrate Synonym
- 1-Butyl 2-methylpropionate Synonym
- 1-Butyl isobutyrate Synonym
- Butyl isobutanoate Synonym
- Butyl 2-methylpropanoate Synonym
- Butyl 2-methylpropionate Synonym
- Butyl 2-methyl-1-propanoate 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 | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8721 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 154-155 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSLCOZYBKYHZNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl isobutyrate | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
