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Molecule
Tert-Butyl Acetate
CAS: 540-88-5 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-88-5
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
540-88-5
SMILES
CC(=O)OC(C)(C)C
InChI Key
WMOVHXAZOJBABW-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
Names and Synonyms
- Tert-Butyl Acetate Common Name
- Acetic acid, 1,1-dimethylethyl ester Synonym
- Acetic acid tert-butyl ester Synonym
- 2-Acetoxy-2-methylpropane Synonym
- tert-Butyl ethanoate Synonym
- TBAc Synonym
- NSC 59719 Synonym
- Acetic acid, tert-butyl ester Synonym
- tert-Butyl alcohol, acetate Synonym
- tert-Butyl acetate Synonym
- Texaco lead appreciator Synonym
- 1,1-Dimethylethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8593 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_acetate | CAS Common Chemistry |
| Boiling Point | 97.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMOVHXAZOJBABW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | tert-Butyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3479999999999999 | RDKit |
| 1.348 | RDKit | |
| Molar Refractivity | 31.518999999999984 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...
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200 ppm
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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 = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
