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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
Names and Synonyms:
Diheptyl Ketone
8-Pentadecanone
Diheptyl ketone
Heptyl ketone
Caprylone
NSC 595
Identifiers:
SMILES:
CCCCCCCC(=O)CCCCCCC
InChI:
InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
Key Properties
Boiling Point
291 °C
CAS Common Chemistry
Melting Point
43 °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 | 226.40 g/mol | CAS Common Chemistry |
| 226.4039999999999 g/mol | RDKit | |
| 226.22966558 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 |
| Molar Refractivity | 71.75900000000006 | RDKit |
