Back to Search
Isoamyl Octanoate
CAS: 2035-99-6 | C13H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2035-99-6
Molecular Formula:
C13H26O2
Molecular Mass:
214.35 g/mol
Names and Synonyms:
Isoamyl Octanoate
Octanoic acid, 3-methylbutyl ester
Octanoic acid, isopentyl ester
Isopentyl alcohol, octanoate
Isoamyl caprylate
Isoamyl octanoate
Isopentyl octanoate
3-Methylbutyl octanoate
Identifiers:
SMILES:
CCCCCCCC(=O)OCCC(C)C
InChI:
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
Key Properties
Boiling Point
267-268 °C
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 | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.193280072 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 |
| Molar Refractivity | 63.790000000000056 | RDKit |
