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Molecule
Hexyl Propanoate
CAS: 2445-76-3 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2445-76-3
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
2445-76-3
SMILES
CCCCCCOC(=O)CC
InChI Key
GOKKOFHHJFGZHW-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
Names and Synonyms
- Hexyl Propanoate Synonym
- Propanoic acid, hexyl ester Synonym
- Propionic acid, hexyl ester Synonym
- Hexyl propionate Synonym
- n-Hexyl propionate Synonym
- Hexyl propanoate Synonym
- 1-Hexyl propionate Synonym
- 1-Hexyl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOKKOFHHJFGZHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.5 °C | CAS Common Chemistry |
| Name | Hexyl propanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5199000000000007 | RDKit |
| 2.5199 | RDKit | |
| Molar Refractivity | 45.39200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 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 = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
