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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
Names and Synonyms:
2-Methyl-2-Pentenal
2-Pentenal, 2-methyl-
2-Methyl-2-pentenal
α-Methyl-β-ethylacrolein
2-Methyl-2-pentene-1-al
2-Methyl-3-ethylacrolein
β-Ethyl-α-methylacrolein
2-Methyl-2-penten-1-al
NSC 9464
2,4-Dimethylcrotonaldehyde
2-Methyl-2-pentanal
Identifiers:
SMILES:
CCC=C(C)C=O
InChI:
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
136.5 °C
CAS Common Chemistry
Density
0.86 g/cm³
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 | 98.15 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8626 g/cm3 @ Temp: 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 |
| Molar Refractivity | 30.111999999999988 | RDKit |
