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Molecule
Isobutyl Hexanoate
CAS: 105-79-3 · C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-79-3
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
105-79-3
SMILES
CCCCCC(=O)OCC(C)C
InChI Key
UXUPPWPIGVTVQI-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
Names and Synonyms
- Isobutyl Hexanoate Common Name
- Hexanoic acid, 2-methylpropyl ester Synonym
- Hexanoic acid, isobutyl ester Synonym
- Isobutyl caproate Synonym
- Isobutyl hexanoate Synonym
- 2-Methylpropyl hexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXUPPWPIGVTVQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.765900000000001 | RDKit |
| 2.7659 | RDKit | |
| Molar Refractivity | 49.93900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
