Back to Search
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 Mass:
112.17 g/mol
Names and Synonyms:
Trans-2-Heptenal
2-Heptenal, (2E)-
2-Heptenal, (E)-
(2E)-2-Heptenal
trans-2-Heptenal
2-trans-Heptenal
n-Hept-trans-2-enal
(E)-2-Heptenal
(E)-2-Hepten-1-al
(2E)-Heptenal
trans-2-Hepten-1-al
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+
Key Properties
Boiling Point
70-73 °C @ Press: 19 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 | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999997 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Boiling Point | 70-73 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=NDFKTBCGKNOHPJ-AATRIKPKSA-N | CAS Common Chemistry |
| Name | trans-2-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 |
| Molar Refractivity | 34.72899999999999 | RDKit |
