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Molecule
(E,E)-2,4-Heptadienal
CAS: 4313-03-5 · C7H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4313-03-5
- Molecular Formula
- C7H10O
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
4313-03-5
SMILES
CC/C=C/C=C/C=O
InChI Key
SATICYYAWWYRAM-VNKDHWASSA-N
InChI
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
Names and Synonyms
- (E,E)-2,4-Heptadienal Synonym
- trans-2-trans-4-Heptadienal Synonym
- trans,trans-2,4-Heptadienal Synonym
- (E,E)-2,4-Heptadien-1-al Synonym
- all-trans-2,4-Heptadienal Synonym
- (E,E)-2,4-Heptadienal Synonym
- 2E,4E-Heptadienal Synonym
- 2-trans-4-trans-Heptadienal Synonym
- 2,4-Heptadienal, (2E,4E)- Synonym
- 2,4-Heptadienal, (E,E)- Synonym
- (2E,4E)-2,4-Heptadienal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15599999999998 g/mol | RDKit | |
| 110.156 g/mol | RDKit | |
| 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/b4-3+,6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=SATICYYAWWYRAM-VNKDHWASSA-N | CAS Common Chemistry |
| Melting Point | 84.5 °C | CAS Common Chemistry |
| Name | (E,E)-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 |
| 1.67 | chempirical lib | |
| Molar Refractivity | 34.63499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 110.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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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MW = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O.
