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Molecule
Propyl Hexanoate
CAS: 626-77-7 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-77-7
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
626-77-7
SMILES
CCCCCC(=O)OCCC
InChI Key
HTUIWRWYYVBCFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
Names and Synonyms
- Propyl Hexanoate Synonym
- Hexanoic acid, propyl ester Synonym
- Propyl caproate Synonym
- Propyl hexanoate Synonym
- 1-Propyl n-caproate Synonym
- NSC 53784 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8847 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propyl_hexanoate | CAS Common Chemistry |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTUIWRWYYVBCFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -68.7 °C | CAS Common Chemistry |
| Name | Propyl hexanoate | 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; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
