Back to Search
Molecule
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
Identifiers
CAS Registry Number
1987-50-4
SMILES
CCCCCCCc1ccc(O)cc1
InChI Key
KNDDEFBFJLKPFE-UHFFFAOYSA-N
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
Names and Synonyms
- 4-N-Heptylphenol Systematic Name
- Phenol, 4-heptyl- Synonym
- Phenol, p-heptyl- Synonym
- 4-Heptylphenol Synonym
- p-Hydroxyheptylbenzene Synonym
- p-Heptylphenol Synonym
- 4-n-Heptylphenol Synonym
- p-Hydroxy-n-heptylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.30 g/mol | CAS Common Chemistry |
| 192.30200000000002 g/mol | RDKit | |
| 192.302 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 |
| 3.9051 | RDKit | |
| 3.71 | chempirical lib | |
| Molar Refractivity | 60.56980000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 192.15141526 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 = 192.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O.
