Back to Search
Molecule
2-Pentadecanone
CAS: 2345-28-0 · C15H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2345-28-0
- Molecular Formula
- C15H30O
- Molecular Mass
- 226.40 g/mol
Identifiers
CAS Registry Number
2345-28-0
SMILES
CCCCCCCCCCCCCC(C)=O
InChI Key
CJPNOLIZCWDHJK-UHFFFAOYSA-N
InChI
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
Names and Synonyms
- 2-Pentadecanone Systematic Name
- 2-Pentadecanone Synonym
- Methyl tridecyl ketone Synonym
- 2-Oxopentadecane Synonym
- Tridecyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.40 g/mol | CAS Common Chemistry |
| 226.40399999999994 g/mol | RDKit | |
| 226.404 g/mol | RDKit | |
| Boiling Point | 294 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJPNOLIZCWDHJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5 °C | CAS Common Chemistry |
| Name | 2-Pentadecanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.276500000000005 | RDKit |
| 5.2765 | RDKit | |
| 5.51 | chempirical lib | |
| Molar Refractivity | 71.75900000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 226.22966558 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 = 226.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H30O.
