Back to Search
Molecule
Sec-Butyl Acetate
CAS: 105-46-4 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-46-4
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
105-46-4
SMILES
CCC(C)OC(C)=O
InChI Key
DCKVNWZUADLDEH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
Names and Synonyms
- Sec-Butyl Acetate Common Name
- Acetic acid, 1-methylpropyl ester Synonym
- sec-Butyl alcohol acetate Synonym
- Acetic acid, sec-butyl ester Synonym
- sec-Butyl alcohol, ester with AcOH Synonym
- sec-Butyl acetate Synonym
- 2-Butyl acetate Synonym
- 1-Methylpropyl acetate Synonym
- 2-Acetoxybutane Synonym
- (±)-sec-Butyl acetate Synonym
- (±)-2-Butyl acetate Synonym
- NSC 8034 Synonym
- sec-Butyl ethanoate Synonym
- Ultrasolve M 1200 Synonym
- Acetic acid sec-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)CC)C | CAS Common Chemistry |
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8748 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sec-Butyl_acetate | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCKVNWZUADLDEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -98.9 °C | CAS Common Chemistry |
| Name | sec-Butyl 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 | 1.3479999999999999 | 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...
10 ppm
9
8
7
6
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 116.16 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
