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Molecule
Pentyl Octanoate
CAS: 638-25-5 · C13H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 638-25-5
- Molecular Formula
- C13H26O2
- Molecular Mass
- 214.35 g/mol
Identifiers
CAS Registry Number
638-25-5
SMILES
CCCCCCCC(=O)OCCCCC
InChI Key
GJWGZSBNFSBUPX-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
Names and Synonyms
- Pentyl Octanoate Common Name
- Octanoic acid, pentyl ester Synonym
- Amyl octanoate Synonym
- Amyl caprylate Synonym
- Pentyl octanoate Synonym
- n-Amyl caprylate Synonym
- NSC 23940 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999993 g/mol | RDKit | |
| 214.349 g/mol | RDKit | |
| Boiling Point | 260.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.8 °C | CAS Common Chemistry |
| Name | Pentyl octanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.080300000000004 | RDKit |
| 4.0803 | RDKit | |
| 4.44 | chempirical lib | |
| Molar Refractivity | 63.860000000000056 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 214.193280072 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 = 214.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O2.
