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Molecule
Butyl Isovalerate
CAS: 109-19-3 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-19-3
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
109-19-3
SMILES
CCCCOC(=O)CC(C)C
InChI Key
AYWJSCLAAPJZEF-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
Names and Synonyms
- Butyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, butyl ester Synonym
- Isovaleric acid, butyl ester Synonym
- Butyl isovalerate Synonym
- Butyl 3-methylbutyrate Synonym
- n-Butyl isovalerate Synonym
- Butyl 3-methylbutanoate Synonym
- 3-Methylbutyric acid butyl ester Synonym
- n-Butyl 3-methylbutyrate Synonym
- NSC 6187 Synonym
- 3-Methylbutanoic acid butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.87 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYWJSCLAAPJZEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.375800000000001 | RDKit |
| 2.3758 | RDKit | |
| Molar Refractivity | 45.32200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
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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Quick conversion
MW = 158.24 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
