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1-Nonyl-4-Phenol
CAS: 104-40-5 | C15H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-40-5
Molecular Formula:
C15H24O
Molecular Mass:
220.36 g/mol
Names and Synonyms:
1-Nonyl-4-Phenol
Phenol, 4-nonyl-
Phenol, p-nonyl-
4-Nonylphenol
p-Nonylphenol
4-n-Nonyl phenol
p-n-Nonylphenol
p-NP
Identifiers:
SMILES:
CCCCCCCCCc1ccc(O)cc1
InChI:
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
Key Properties
Boiling Point
180-181 °C
CAS Common Chemistry
Melting Point
42 °C
CAS Common Chemistry
Density
0.93 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 | 220.36 g/mol | CAS Common Chemistry |
| 220.35600000000002 g/mol | RDKit | |
| 220.182715388 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9273 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Nonyl-4-phenol | CAS Common Chemistry |
| Boiling Point | 180-181 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 4-Nonylphenol | CAS Common Chemistry |
| 1-Nonyl-4-phenol | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.685300000000005 | RDKit |
| Molar Refractivity | 69.80380000000005 | RDKit |
