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Molecule
Octadecanoic Acid, Phenyl Ester
CAS: 637-55-8 · C24H40O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-55-8
- Molecular Formula
- C24H40O2
- Molecular Mass
- 360.58 g/mol
Identifiers
CAS Registry Number
637-55-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChI Key
NUMNZKICGJJSHN-UHFFFAOYSA-N
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
Names and Synonyms
- Octadecanoic Acid, Phenyl Ester Systematic Name
- Octadecanoic acid, phenyl ester Synonym
- Stearic acid, phenyl ester Synonym
- Phenyl stearate Synonym
- Phenyl octadecanoate Synonym
- NSC 57588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.58 g/mol | CAS Common Chemistry |
| 360.582 g/mol | RDKit | |
| 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 |
| 7.8535 | RDKit | |
| 7.41 | chempirical lib | |
| Molar Refractivity | 111.62300000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 360.30283052 g/mol | RDKit |
| Boiling Point | 200-205 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 360.58 g/mol. Edit any field — others recompute live.
