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Molecule
Trans-2-Heptenal
CAS: 18829-55-5 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18829-55-5
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
18829-55-5
SMILES
CCCC/C=C/C=O
InChI Key
NDFKTBCGKNOHPJ-AATRIKPKSA-N
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Names and Synonyms
- Trans-2-Heptenal Common Name
- 2-Heptenal, (2E)- Synonym
- 2-Heptenal, (E)- Synonym
- (2E)-2-Heptenal Synonym
- trans-2-Heptenal Synonym
- 2-trans-Heptenal Synonym
- n-Hept-trans-2-enal Synonym
- (E)-2-Heptenal Synonym
- (E)-2-Hepten-1-al Synonym
- (2E)-Heptenal Synonym
- trans-2-Hepten-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999997 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| 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 |
| 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 | 70-73 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
