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(E,E)-2,4-Heptadienal
CAS: 4313-03-5 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4313-03-5
Molecular Formula:
C7H10O
Molecular Weight:
110.15599999999998 g/mol
Names and Synonyms:
(E,E)-2,4-Heptadienal
trans-2-trans-4-Heptadienal
trans,trans-2,4-Heptadienal
(E,E)-2,4-Heptadien-1-al
all-trans-2,4-Heptadienal
(E,E)-2,4-Heptadienal
2E,4E-Heptadienal
2-trans-4-trans-Heptadienal
2,4-Heptadienal, (2E,4E)-
2,4-Heptadienal, (E,E)-
(2E,4E)-2,4-Heptadienal
Identifiers:
SMILES:
CC/C=C/C=C/C=O
InChI:
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.16 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=CC=CCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+ None | Legacy Database |
| cas-inchi-key | InChIKey=SATICYYAWWYRAM-VNKDHWASSA-N None | Legacy Database |
| cas-melting-point | 84.5 °C None | Legacy Database |
| cas-name | (E,E)-2,4-Heptadienal None | Legacy Database |
| LogP | 1.7077 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.15599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.63499999999999 | RDKit |
