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Tert-Butyl Acetate
CAS: 540-88-5 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-88-5
Molecular Formula:
C6H12O2
Molecular Weight:
116.16 g/mol
Names and Synonyms:
Tert-Butyl Acetate
Acetic acid, 1,1-dimethylethyl ester
Acetic acid tert-butyl ester
1,1-Dimethylethyl acetate
Texaco lead appreciator
tert-Butyl acetate
tert-Butyl alcohol, acetate
Acetic acid, tert-butyl ester
NSC 59719
TBAc
tert-Butyl ethanoate
2-Acetoxy-2-methylpropane
Identifiers:
SMILES:
CC(=O)OC(C)(C)C
InChI:
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 116.16 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butyl_acetate | Legacy Database | |
| cas-boiling-point | 97.8 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC(C)(C)C)C | Legacy Database | |
| cas-density | 0.8593 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WMOVHXAZOJBABW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | tert-Butyl acetate | Legacy Database | |
| wikipedia-name | tert-Butyl acetate | Legacy Database | |
| LogP | 1.3479999999999999 | RDKit | |
| Molecular | Molecular Weight | 116.16 g/mol | RDKit |
| Exact | Exact Molecular Weight | 116.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 31.518999999999984 | RDKit |
