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Molecule
2,2-Dimethyl-4-Pentenal
CAS: 5497-67-6 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5497-67-6
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
5497-67-6
SMILES
C=CCC(C)(C)C=O
InChI Key
DXSDIWHOOOBQTJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
Names and Synonyms
- 2,2-Dimethyl-4-Pentenal Systematic Name
- 4-Pentenal, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-4-pentenal Synonym
- 2,2-Dimethyl-4-penten-1-al Synonym
- NSC 14676 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 | |
| Boiling Point | 124-126 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DXSDIWHOOOBQTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-4-pentenal | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7876 | RDKit |
| Molar Refractivity | 34.65899999999999 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
