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Molecule
Butyl Acetate
CAS: 123-86-4 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-86-4
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
123-86-4
SMILES
CCCCOC(C)=O
InChI Key
DKPFZGUDAPQIHT-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Names and Synonyms
- Butyl Acetate Common Name
- Acetic acid, butyl ester Synonym
- Butyl acetate Synonym
- n-Butyl acetate Synonym
- Butyl ethanoate Synonym
- 1-Butyl acetate Synonym
- Acetic acid n-butyl ester Synonym
- 1-Acetoxybutane Synonym
- NSC 9298 Synonym
- NBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8826 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyl_acetate | CAS Common Chemistry |
| Boiling Point | 126.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78 °C | CAS Common Chemistry |
| Name | Butyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3496000000000001 | RDKit |
| 1.3496 | RDKit | |
| Molar Refractivity | 31.540999999999983 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
