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Molecule
Isoamyl Acetate
CAS: 123-92-2 · C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-92-2
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
123-92-2
SMILES
CC(=O)OCCC(C)C
InChI Key
MLFHJEHSLIIPHL-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Names and Synonyms
- Isoamyl Acetate Common Name
- 1-Butanol, 3-methyl-, 1-acetate Synonym
- Isopentyl alcohol, acetate Synonym
- 1-Butanol, 3-methyl-, acetate Synonym
- Acetic acid, isoamyl ester Synonym
- Banana oil Synonym
- Isoamyl ethanoate Synonym
- Isopentyl acetate Synonym
- 3-Methylbutyl acetate Synonym
- Pear oil Synonym
- Acetic acid 3-methylbutyl ester Synonym
- i-Amyl acetate Synonym
- 3-Methyl-1-butyl acetate Synonym
- Isopentyl ethanoate Synonym
- Isoamyl acetate Synonym
- iso-Amyl acetate Synonym
- Isoamyl alcohol acetate Synonym
- 3-Methyl-1-butanol acetate Synonym
- Acetic acid isopentyl ester Synonym
- NSC 9260 Synonym
- iso-Pentyl acetate Synonym
- 3-Methylbutyl ethanoate Synonym
- Acetic acid 3-methyl-1-butyl ester Synonym
- T 615B Synonym
- T 815A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.187 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.876 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoamyl_acetate | CAS Common Chemistry |
| Boiling Point | 142.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78.5 °C | CAS Common Chemistry |
| Name | Isoamyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.5956000000000001 | RDKit |
| 1.5956 | RDKit | |
| Molar Refractivity | 36.087999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 130.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
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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Quick conversion
MW = 130.19 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O2.
