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Molecule
Sorbaldehyde
CAS: 142-83-6 · C6H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-83-6
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
142-83-6
SMILES
C/C=C/C=C/C=O
InChI Key
BATOPAZDIZEVQF-MQQKCMAXSA-N
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
Names and Synonyms
- Sorbaldehyde Common Name
- 2,4-Hexadienal, (2E,4E)- Synonym
- Sorbaldehyde Synonym
- 2,4-Hexadienal, (E,E)- Synonym
- (2E,4E)-2,4-Hexadienal Synonym
- Sorbic aldehyde Synonym
- (E,E)-Hexa-2,4-dienal Synonym
- trans-2,trans-4-Hexadienal Synonym
- (E,E)-2,4-Hexadienal Synonym
- trans,trans-2,4-Hexadien-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.12899999999999 g/mol | RDKit | |
| 96.129 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.898 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=BATOPAZDIZEVQF-MQQKCMAXSA-N | CAS Common Chemistry |
| Name | Sorbaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3176 | RDKit |
| 1.28 | chempirical lib | |
| Molar Refractivity | 30.017999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 96.057514876 g/mol | RDKit |
| Boiling Point | 76 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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Quick conversion
MW = 96.13 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
