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Molecule
4-Methylphenyl Octanoate
CAS: 59558-23-5 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59558-23-5
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
59558-23-5
SMILES
CCCCCCCC(=O)Oc1ccc(C)cc1
InChI Key
ALRYNTSLFYRKGF-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
Names and Synonyms
- 4-Methylphenyl Octanoate Synonym
- Octanoic acid, 4-methylphenyl ester Synonym
- Octanoic acid, p-tolyl ester Synonym
- Caprylic acid, p-tolyl ester Synonym
- 4-Methylphenyl octanoate Synonym
- p-Cresyl octanoate Synonym
- p-Cresyl caprylate Synonym
- NSC 24727 Synonym
- p-Cresyl n-octanoate Synonym
- (4-Methylphenyl) octanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.339 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.957 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALRYNTSLFYRKGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methylphenyl octanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.260920000000003 | RDKit |
| 4.2609 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 70.19000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
| Boiling Point | 163-165 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 234.34 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
