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P-Nitrophenyl Laurate
CAS: 1956-11-2 | C18H27NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1956-11-2
Molecular Formula:
C18H27NO4
Molecular Mass:
321.42 g/mol
Names and Synonyms:
P-Nitrophenyl Laurate
Dodecanoic acid, 4-nitrophenyl ester
Lauric acid, p-nitrophenyl ester
p-Nitrophenol laurate
p-Nitrophenyl laurate
p-Nitrophenyl dodecanoate
4-Nitrophenyl dodecanoate
4-Nitrophenyl laurate
Lauric acid 4-nitrophenyl ester
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h12-15H,2-11H2,1H3
Key Properties
Melting Point
37.6 °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 | 321.42 g/mol | CAS Common Chemistry |
| 321.41700000000003 g/mol | RDKit | |
| 321.194008344 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h12-15H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNGNVZFHHJEZKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.6 °C | CAS Common Chemistry |
| Name | p-Nitrophenyl laurate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 5.421100000000005 | RDKit |
| Molar Refractivity | 90.57540000000006 | RDKit |
