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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 Mass:
96.13 g/mol
Names and Synonyms:
Sorbaldehyde
2,4-Hexadienal, (2E,4E)-
Sorbaldehyde
2,4-Hexadienal, (E,E)-
(2E,4E)-2,4-Hexadienal
Sorbic aldehyde
(E,E)-Hexa-2,4-dienal
trans-2,trans-4-Hexadienal
(E,E)-2,4-Hexadienal
trans,trans-2,4-Hexadien-1-al
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+
Key Properties
Boiling Point
76 °C @ Press: 30 Torr
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.12899999999999 g/mol | RDKit | |
| 96.057514876 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.898 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 76 °C @ Press: 30 Torr | 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 |
| Molar Refractivity | 30.017999999999986 | RDKit |
