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Sorbaldehyde
CAS: 142-83-6 | C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-83-6
Molecular Formula:
C6H8O
Molecular Weight:
96.12899999999999 g/mol
Names and Synonyms:
Sorbaldehyde
trans,trans-2,4-Hexadien-1-al
(E,E)-2,4-Hexadienal
trans-2,trans-4-Hexadienal
(E,E)-Hexa-2,4-dienal
Sorbic aldehyde
(2E,4E)-2,4-Hexadienal
2,4-Hexadienal, (E,E)-
Sorbaldehyde
2,4-Hexadienal, (2E,4E)-
Identifiers:
SMILES:
C/C=C/C=C/C=O
InChI:
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.12899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3176 | RDKit |
| molecular_mass | 96.13 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CC=CC None | Legacy Database |
| cas-density | 0.898 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ None | Legacy Database |
| cas-inchi-key | InChIKey=BATOPAZDIZEVQF-MQQKCMAXSA-N None | Legacy Database |
| cas-name | Sorbaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.017999999999986 | RDKit |
