Back to Search
Molecule
(Z)-4-Heptenal
CAS: 6728-31-0 · C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6728-31-0
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
6728-31-0
SMILES
CC/C=CCCC=O
InChI Key
VVGOCOMZRGWHPI-ARJAWSKDSA-N
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
Names and Synonyms
- (Z)-4-Heptenal Synonym
- 4-Heptenal, (4Z)- Synonym
- 4-Heptenal, (Z)- Synonym
- (4Z)-4-Heptenal Synonym
- cis-4-Heptenal Synonym
- 4-cis-Heptenal Synonym
- (Z)-4-Heptenal Synonym
- (4Z)-Heptenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| Canonical SMILES | O=CCCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=VVGOCOMZRGWHPI-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | (Z)-4-Heptenal | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9317 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 34.72899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 42 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
