Back to Search
Molecule
P-Nitrophenyl Palmitate
CAS: 1492-30-4 · C22H35NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1492-30-4
- Molecular Formula
- C22H35NO4
- Molecular Mass
- 377.53 g/mol
Identifiers
CAS Registry Number
1492-30-4
SMILES
CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChI Key
LVZSQWIWCANHPF-UHFFFAOYSA-N
InChI
InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
Names and Synonyms
- P-Nitrophenyl Palmitate Common Name
- Hexadecanoic acid, 4-nitrophenyl ester Synonym
- Palmitic acid, p-nitrophenyl ester Synonym
- p-Nitrophenyl palmitate Synonym
- 4-Nitrophenyl palmitate Synonym
- p-Nitrophenyl hexadecanoate Synonym
- 4-Nitrophenyl hexadecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.53 g/mol | CAS Common Chemistry |
| 377.52500000000003 g/mol | RDKit | |
| 377.525 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVZSQWIWCANHPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-64 °C | CAS Common Chemistry |
| Name | p-Nitrophenyl palmitate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 6.981500000000008 | RDKit |
| 6.9815 | RDKit | |
| Molar Refractivity | 109.04340000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 377.2566086 g/mol | RDKit |
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
Convert
Quick conversion
MW = 377.53 g/mol. Edit any field — others recompute live.
