Back to Search
1-(4-Hydroxyphenyl)-1-Heptanone
CAS: 14392-72-4 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14392-72-4
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
1-(4-Hydroxyphenyl)-1-Heptanone
1-Heptanone, 1-(4-hydroxyphenyl)-
Heptanophenone, 4′-hydroxy-
1-(4-Hydroxyphenyl)-1-heptanone
p-Hydroxyheptanophenone
4′-Hydroxyheptanophenone
Identifiers:
SMILES:
CCCCCCC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3
Key Properties
Boiling Point
220 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
93-94 °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 | 206.28 g/mol | CAS Common Chemistry |
| 206.28500000000003 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Boiling Point | 220 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAZPQHJYGKZQEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 1-(4-Hydroxyphenyl)-1-heptanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.545300000000003 | RDKit |
| Molar Refractivity | 61.19630000000004 | RDKit |
