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4-N-Heptylphenol
CAS: 1987-50-4 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1987-50-4
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
4-N-Heptylphenol
Phenol, 4-heptyl-
Phenol, p-heptyl-
4-Heptylphenol
p-Hydroxyheptylbenzene
p-Heptylphenol
4-n-Heptylphenol
p-Hydroxy-n-heptylbenzene
Identifiers:
SMILES:
CCCCCCCc1ccc(O)cc1
InChI:
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
Key Properties
Boiling Point
165 °C
CAS Common Chemistry
Melting Point
24 °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 | 192.30 g/mol | CAS Common Chemistry |
| 192.30200000000002 g/mol | RDKit | |
| 192.15141526 g/mol | RDKit | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNDDEFBFJLKPFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 4-n-Heptylphenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.9051000000000027 | RDKit |
| Molar Refractivity | 60.56980000000005 | RDKit |
