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Molecule
3-Hexadecanone
CAS: 18787-64-9 · C16H32O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18787-64-9
- Molecular Formula
- C16H32O
- Molecular Mass
- 240.43 g/mol
Identifiers
CAS Registry Number
18787-64-9
SMILES
CCCCCCCCCCCCCC(=O)CC
InChI Key
LTMXHUUHBSCKEK-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3
Names and Synonyms
- 3-Hexadecanone Systematic Name
- 3-Hexadecanone Synonym
- NSC 158511 Synonym
- Cetan-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.43 g/mol | CAS Common Chemistry |
| 240.43099999999993 g/mol | RDKit | |
| 240.431 g/mol | RDKit | |
| Canonical SMILES | O=C(CC)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTMXHUUHBSCKEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 3-Hexadecanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.666600000000006 | RDKit |
| 5.6666 | RDKit | |
| 5.9 | chempirical lib | |
| Molar Refractivity | 76.37600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 240.24531564400002 g/mol | RDKit |
| Boiling Point | 184 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 240.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H32O.
