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Octadecanoic Acid, Phenyl Ester
CAS: 637-55-8 | C24H40O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-55-8
Molecular Formula:
C24H40O2
Molecular Mass:
360.58 g/mol
Names and Synonyms:
Octadecanoic Acid, Phenyl Ester
Octadecanoic acid, phenyl ester
Stearic acid, phenyl ester
Phenyl stearate
Phenyl octadecanoate
NSC 57588
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChI:
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
Key Properties
Boiling Point
200-205 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
52 °C
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 | 360.58 g/mol | CAS Common Chemistry |
| 360.582 g/mol | RDKit | |
| 360.30283052 g/mol | RDKit | |
| Boiling Point | 200-205 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUMNZKICGJJSHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Octadecanoic acid, phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.853500000000008 | RDKit |
| Molar Refractivity | 111.62300000000009 | RDKit |
