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Molecule
2-Methyl-2-Pentenal
CAS: 623-36-9 · C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-36-9
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
623-36-9
SMILES
CCC=C(C)C=O
InChI Key
IDEYZABHVQLHAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
Names and Synonyms
- 2-Methyl-2-Pentenal Synonym
- 2-Pentenal, 2-methyl- Synonym
- 2-Methyl-2-pentenal Synonym
- α-Methyl-β-ethylacrolein Synonym
- 2-Methyl-2-pentene-1-al Synonym
- 2-Methyl-3-ethylacrolein Synonym
- β-Ethyl-α-methylacrolein Synonym
- 2-Methyl-2-penten-1-al Synonym
- NSC 9464 Synonym
- 2,4-Dimethylcrotonaldehyde Synonym
- 2-Methyl-2-pentanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8626 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 136.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDEYZABHVQLHAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-2-pentenal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5416 | RDKit |
| 1.64 | chempirical lib | |
| Molar Refractivity | 30.111999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 98.15 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
