Back to Search
2-Tetradecanone
CAS: 2345-27-9 | C14H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2345-27-9
Molecular Formula:
C14H28O
Molecular Mass:
212.38 g/mol
Names and Synonyms:
2-Tetradecanone
2-Tetradecanone
Dodecyl methyl ketone
Methyl dodecyl ketone
Lauryl methyl ketone
Identifiers:
SMILES:
CCCCCCCCCCCCC(C)=O
InChI:
InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3
Key Properties
Boiling Point
134 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
33.5 °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 | 212.38 g/mol | CAS Common Chemistry |
| 212.37699999999995 g/mol | RDKit | |
| 212.214015516 g/mol | RDKit | |
| Boiling Point | 134 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POQLVOYRGNFGRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.5 °C | CAS Common Chemistry |
| Name | 2-Tetradecanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.8864000000000045 | RDKit |
| Molar Refractivity | 67.14200000000005 | RDKit |
