Back to Search
Molecule
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
Identifiers
CAS Registry Number
106-27-4
SMILES
CCCC(=O)OCCC(C)C
InChI Key
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
Names and Synonyms
- Isoamyl Butyrate Synonym
- Butanoic acid, 3-methylbutyl ester Synonym
- Butyric acid, isopentyl ester Synonym
- Isopentyl alcohol, butyrate Synonym
- Isoamyl butanoate Synonym
- Isoamyl butyrate Synonym
- Isopentyl butyrate Synonym
- 3-Methylbutyl butyrate Synonym
- Isoamyl butylate Synonym
- Isopentyl butanoate Synonym
- 3-Methylbutyl n-butyrate Synonym
- 3-Methylbutyl butanoate Synonym
- Butyric acid 3-methylbutyl ester Synonym
- NSC 6548 Synonym
- 3-Methyl-1-butyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.860 g/cm3 @ 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 |
| 2.3758 | RDKit | |
| Molar Refractivity | 45.32200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 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 = 158.24 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
