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Octanophenone
CAS: 1674-37-9 | C14H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1674-37-9
Molecular Formula:
C14H20O
Molecular Mass:
204.31 g/mol
Names and Synonyms:
Octanophenone
1-Octanone, 1-phenyl-
Octanophenone
1-Phenyl-1-octanone
Caprylophenone
Heptyl phenyl ketone
Phenyl n-heptyl ketone
n-Heptyl phenyl ketone
Phenyl heptyl ketone
NSC 22009
Octanoylbenzene
Identifiers:
SMILES:
CCCCCCCC(=O)c1ccccc1
InChI:
InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
22.8 °C
CAS Common Chemistry
Density
0.94 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 | 204.31 g/mol | CAS Common Chemistry |
| 204.31300000000002 g/mol | RDKit | |
| 204.15141526 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.94376 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDEVCZRUNOLVLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.8 °C | CAS Common Chemistry |
| Name | Octanophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.229800000000004 | RDKit |
| Molar Refractivity | 64.14850000000004 | RDKit |
