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2,4-Heptadienal
CAS: 5910-85-0 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5910-85-0
Molecular Formula:
C7H10O
Molecular Mass:
110.16 g/mol
Names and Synonyms:
2,4-Heptadienal
2,4-Heptadienal
2,4-Heptadien-1-al
Identifiers:
SMILES:
CCC=CC=CC=O
InChI:
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3
Key Properties
Boiling Point
58-60 °C @ Press: 5 Torr
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 | 110.16 g/mol | CAS Common Chemistry |
| 110.15599999999998 g/mol | RDKit | |
| 110.07316494 g/mol | RDKit | |
| Boiling Point | 58-60 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SATICYYAWWYRAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Heptadienal | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7077 | RDKit |
| Molar Refractivity | 34.63499999999999 | RDKit |
