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Molecule
Isoamyl Octanoate
CAS: 2035-99-6 · C13H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2035-99-6
- Molecular Formula
- C13H26O2
- Molecular Mass
- 214.35 g/mol
Identifiers
CAS Registry Number
2035-99-6
SMILES
CCCCCCCC(=O)OCCC(C)C
InChI Key
XKWSWANXMRXDES-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
Names and Synonyms
- Isoamyl Octanoate Synonym
- Octanoic acid, 3-methylbutyl ester Synonym
- Octanoic acid, isopentyl ester Synonym
- Isopentyl alcohol, octanoate Synonym
- Isoamyl caprylate Synonym
- Isoamyl octanoate Synonym
- Isopentyl octanoate Synonym
- 3-Methylbutyl octanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.349 g/mol | RDKit | |
| Boiling Point | 267-268 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKWSWANXMRXDES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl octanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.936200000000003 | RDKit |
| 3.9362 | RDKit | |
| Molar Refractivity | 63.790000000000056 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 214.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 214.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O2.
