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Isoamyl Butyrate
CAS: 106-27-4 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-27-4
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Isoamyl Butyrate
Butanoic acid, 3-methylbutyl ester
Butyric acid, isopentyl ester
Isopentyl alcohol, butyrate
Isoamyl butanoate
Isoamyl butyrate
Isopentyl butyrate
3-Methylbutyl butyrate
Isoamyl butylate
Isopentyl butanoate
3-Methylbutyl n-butyrate
3-Methylbutyl butanoate
Butyric acid 3-methylbutyl ester
NSC 6548
3-Methyl-1-butyl butanoate
Identifiers:
SMILES:
CCCC(=O)OCCC(C)C
InChI:
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
-73.2 °C
CAS Common Chemistry
Density
0.86 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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.860 g/cm3 @ Temp: 154 °C | CAS Common Chemistry | |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQLMXFQTAMDXIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.2 °C | CAS Common Chemistry |
| Name | Isoamyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.375800000000001 | RDKit |
| Molar Refractivity | 45.32200000000002 | RDKit |
