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Molecule
8-Phenyloctanoic Acid
CAS: 26547-51-3 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26547-51-3
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
26547-51-3
SMILES
O=C(O)CCCCCCCc1ccccc1
InChI Key
VZECIAZMSHBQOC-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16)
Names and Synonyms
- 8-Phenyloctanoic Acid Synonym
- Benzeneoctanoic acid Synonym
- Octanoic acid, 8-phenyl- Synonym
- 8-Phenyloctanoic acid Synonym
- ω-Phenyloctanoic acid Synonym
- 8-Phenylcaprylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.312 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VZECIAZMSHBQOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-25 °C @ Solvent: Pentane | CAS Common Chemistry |
| Name | 8-Phenyloctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.6543000000000028 | RDKit |
| 3.6543 | RDKit | |
| 3.51 | chempirical lib | |
| Molar Refractivity | 65.48380000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.14632988 g/mol | RDKit |
| Boiling Point | 204-206 °C @ 11 Torr | CAS Common Chemistry |
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 = 220.31 g/mol. Edit any field — others recompute live.
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