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Trans-2-Heptenal
CAS: 18829-55-5 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18829-55-5
Molecular Formula:
C7H12O
Molecular Weight:
112.17199999999997 g/mol
Names and Synonyms:
Trans-2-Heptenal
trans-2-Hepten-1-al
(2E)-Heptenal
(E)-2-Hepten-1-al
(E)-2-Heptenal
n-Hept-trans-2-enal
2-trans-Heptenal
trans-2-Heptenal
(2E)-2-Heptenal
2-Heptenal, (E)-
2-Heptenal, (2E)-
Identifiers:
SMILES:
CCCC/C=C/C=O
InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
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 | 112.17 g/mol | Legacy Database |
| cas-boiling-point | 70-73 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ None | Legacy Database |
| cas-inchi-key | InChIKey=NDFKTBCGKNOHPJ-AATRIKPKSA-N None | Legacy Database |
| cas-name | trans-2-Heptenal None | Legacy Database |
| LogP | 1.9317 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.17199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 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 | 4 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 | 34.72899999999999 | RDKit |
