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Molecule
Crotonaldehyde
CAS: 4170-30-3 · C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4170-30-3
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
4170-30-3
SMILES
CC=CC=O
InChI Key
MLUCVPSAIODCQM-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
Names and Synonyms
- Crotonaldehyde Common Name
- 2-Butenal Synonym
- Crotonaldehyde Synonym
- Crotonal Synonym
- Crotonic aldehyde Synonym
- 1-Formylpropene Synonym
- 2-Butenaldehyde Synonym
- NSC 56354 Synonym
- 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 | 0.85 g/cm³ | CAS Common Chemistry |
| 0.853 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crotonaldehyde | CAS Common Chemistry |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -76.5 °C | CAS Common Chemistry |
| Name | 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
9
8
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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
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MW = 70.09 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
