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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
Names and Synonyms:
Isoamyl Acetate
1-Butanol, 3-methyl-, 1-acetate
Isopentyl alcohol, acetate
1-Butanol, 3-methyl-, acetate
Acetic acid, isoamyl ester
Banana oil
Isoamyl ethanoate
Isopentyl acetate
3-Methylbutyl acetate
Pear oil
Acetic acid 3-methylbutyl ester
i-Amyl acetate
3-Methyl-1-butyl acetate
Isopentyl ethanoate
Isoamyl acetate
iso-Amyl acetate
Isoamyl alcohol acetate
3-Methyl-1-butanol acetate
Acetic acid isopentyl ester
NSC 9260
iso-Pentyl acetate
3-Methylbutyl ethanoate
Acetic acid 3-methyl-1-butyl ester
T 615B
T 815A
Identifiers:
SMILES:
CC(=O)OCCC(C)C
InChI:
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
142.5 °C
CAS Common Chemistry
Melting Point
-78.5 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.876 g/cm3 @ Temp: 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 |
| Molar Refractivity | 36.087999999999994 | RDKit |
