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Molecule
Isoamyl Hexanoate
CAS: 2198-61-0 · C11H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2198-61-0
- Molecular Formula
- C11H22O2
- Molecular Mass
- 186.30 g/mol
Identifiers
CAS Registry Number
2198-61-0
SMILES
CCCCCC(=O)OCCC(C)C
InChI Key
XVSZRAWFCDHCBP-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
Names and Synonyms
- Isoamyl Hexanoate Common Name
- Hexanoic acid, 3-methylbutyl ester Synonym
- Hexanoic acid, isopentyl ester Synonym
- Isopentyl alcohol, hexanoate Synonym
- Isoamyl caproate Synonym
- Isoamyl hexanoate Synonym
- 3-Methylbutyl hexanoate Synonym
- Isopentyl hexanoate Synonym
- Isopentyl caproate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.29499999999996 g/mol | RDKit | |
| 186.295 g/mol | RDKit | |
| Boiling Point | 225.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVSZRAWFCDHCBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.1560000000000015 | RDKit |
| 3.156 | RDKit | |
| Molar Refractivity | 54.55600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 186.161979944 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
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MW = 186.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2.
