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Dodecanophenone
CAS: 1674-38-0 | C18H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1674-38-0
Molecular Formula:
C18H28O
Molecular Mass:
260.42 g/mol
Names and Synonyms:
Dodecanophenone
1-Dodecanone, 1-phenyl-
Laurophenone
1-Phenyl-1-dodecanone
Phenyl undecyl ketone
Dodecanophenone
Phenyl n-undecyl ketone
Undecyl phenyl ketone
n-Undecyl phenyl ketone
NSC 4903
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)c1ccccc1
InChI:
InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Melting Point
47 °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 | 260.42 g/mol | CAS Common Chemistry |
| 260.421 g/mol | RDKit | |
| 260.214015516 g/mol | RDKit | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJNJZIFFCJTUDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | Dodecanophenone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.790200000000006 | RDKit |
| Molar Refractivity | 82.61650000000006 | RDKit |
