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Molecule
Diheptyl Ketone
CAS: 818-23-5 · C15H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 818-23-5
- Molecular Formula
- C15H30O
- Molecular Mass
- 226.40 g/mol
Identifiers
CAS Registry Number
818-23-5
SMILES
CCCCCCCC(=O)CCCCCCC
InChI Key
PQYGSSYFJIJDFK-UHFFFAOYSA-N
InChI
InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
Names and Synonyms
- Diheptyl Ketone Synonym
- 8-Pentadecanone Synonym
- Diheptyl ketone Synonym
- Heptyl ketone Synonym
- Caprylone Synonym
- NSC 595 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.40 g/mol | CAS Common Chemistry |
| 226.4039999999999 g/mol | RDKit | |
| 226.404 g/mol | RDKit | |
| Boiling Point | 291 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQYGSSYFJIJDFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | Diheptyl ketone | 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 226.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H30O.
