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Molecule
Isobutyl Acetate
CAS: 110-19-0 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-19-0
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
110-19-0
SMILES
CC(=O)OCC(C)C
InChI Key
GJRQTCIYDGXPES-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Names and Synonyms
- Isobutyl Acetate Synonym
- Acetic acid, 2-methylpropyl ester Synonym
- Acetic acid, isobutyl ester Synonym
- Isobutyl acetate Synonym
- β-Methylpropyl ethanoate Synonym
- 2-Methylpropyl acetate Synonym
- NSC 8035 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8712 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyl_acetate | CAS Common Chemistry |
| Boiling Point | 116.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJRQTCIYDGXPES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -98.8 °C | CAS Common Chemistry |
| Name | Isobutyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2055 | RDKit |
| Molar Refractivity | 31.470999999999982 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 116.16 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
