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Molecule
2-Ethylhexanal
CAS: 123-05-7 · C8H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-05-7
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
123-05-7
SMILES
CCCCC(C=O)CC
InChI Key
LGYNIFWIKSEESD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 2-Ethylhexanal Synonym
- Hexanal, 2-ethyl- Synonym
- Caproaldehyde, α-ethyl- Synonym
- 2-Ethylhexanal Synonym
- Butylethylacetaldehyde Synonym
- Ethylbutylacetaldehyde Synonym
- α-Ethylcaproaldehyde Synonym
- 2-Ethylhexaldehyde Synonym
- 2-Ethylhexylaldehyde Synonym
- 3-Formylheptane Synonym
- α-Ethylhexanal Synonym
- 2-Ethylcaproaldehyde Synonym
- (±)-2-Ethylhexanal Synonym
- NSC 42871 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8540 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGYNIFWIKSEESD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-100 °C | CAS Common Chemistry |
| Name | 2-Ethylhexanal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.401700000000001 | RDKit |
| 2.4017 | RDKit | |
| Molar Refractivity | 39.37 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 128.120115132 g/mol | RDKit |
| Boiling Point | 163 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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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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Quick conversion
MW = 128.22 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
