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Hexyl 2-Methylbutanoate
CAS: 10032-15-2 | C11H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10032-15-2
Molecular Formula:
C11H22O2
Molecular Mass:
186.30 g/mol
Names and Synonyms:
Hexyl 2-Methylbutanoate
Butanoic acid, 2-methyl-, hexyl ester
Butyric acid, 2-methyl-, hexyl ester
Hexyl 2-methylbutyrate
n-Hexyl 2-methylbutyrate
Hexyl 2-methylbutanoate
1-Hexanol 2-methylbutyrate
2-Methylbutyric acid hexyl ester
Identifiers:
SMILES:
CCCCCCOC(=O)C(C)CC
InChI:
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
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 | 186.30 g/mol | CAS Common Chemistry |
| 186.295 g/mol | RDKit | |
| 186.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUECNVSODFDKOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl 2-methylbutanoate | 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 |
| Molar Refractivity | 54.55600000000005 | RDKit |
