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Molecule
Dodecanal
CAS: 112-54-9 · C12H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-54-9
- Molecular Formula
- C12H24O
- Molecular Mass
- 184.32 g/mol
Identifiers
CAS Registry Number
112-54-9
SMILES
CCCCCCCCCCCC=O
InChI Key
HFJRKMMYBMWEAD-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Names and Synonyms
- Dodecanal Common Name
- Dodecanal Synonym
- Lauraldehyde Synonym
- Dodecyl aldehyde Synonym
- Lauric aldehyde Synonym
- Lauryl aldehyde Synonym
- n-Lauraldehyde Synonym
- n-Dodecyl aldehyde Synonym
- n-Dodecanal Synonym
- 1-Dodecanal Synonym
- Dodecanaldehyde Synonym
- Laurinaldehyde Synonym
- NSC 46128 Synonym
- NSC 52196 Synonym
- NSC 55212 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.32 g/mol | CAS Common Chemistry |
| 184.32299999999998 g/mol | RDKit | |
| 184.323 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8352 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecanal | CAS Common Chemistry |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | Dodecanal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.106200000000003 | RDKit |
| 4.1062 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 57.90800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 184.182715388 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
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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 = 184.32 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O.
