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Molecule
Trans-Crotonaldehyde
CAS: 123-73-9 · C4H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-73-9
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
123-73-9
SMILES
C/C=C/C=O
InChI Key
MLUCVPSAIODCQM-NSCUHMNNSA-N
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Names and Synonyms
- Trans-Crotonaldehyde Common Name
- 2-Butenal, (2E)- Synonym
- Crotonaldehyde, (E)- Synonym
- 2-Butenal, (E)- Synonym
- (2E)-2-Butenal Synonym
- trans-2-Butenal Synonym
- Topanel CA Synonym
- trans-Crotonaldehyde Synonym
- (E)-Crotonaldehyde Synonym
- (E)-2-Butenal Synonym
- trans-2-Buten-1-al Synonym
- 2(E)-Butenal Synonym
- trans-Crotonal Synonym
- (E)-But-2-en-1-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.09100000000001 g/mol | RDKit | |
| 70.091 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 104 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | -76 °C | CAS Common Chemistry |
| Name | trans-Crotonaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.7614000000000001 | RDKit |
| 0.7614 | RDKit | |
| Molar Refractivity | 20.877999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 70.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 70.09 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
