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4-Methylphenyl Octanoate
CAS: 59558-23-5 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59558-23-5
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
4-Methylphenyl Octanoate
Octanoic acid, 4-methylphenyl ester
Octanoic acid, p-tolyl ester
Caprylic acid, p-tolyl ester
4-Methylphenyl octanoate
p-Cresyl octanoate
p-Cresyl caprylate
NSC 24727
p-Cresyl n-octanoate
(4-Methylphenyl) octanoate
Identifiers:
SMILES:
CCCCCCCC(=O)Oc1ccc(C)cc1
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
Key Properties
Boiling Point
163-165 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.339 g/mol | RDKit | |
| 234.161979944 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.957 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 163-165 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 70.19000000000004 | RDKit |
