Back to Search
Molecule
2,3-Dimethylpentanal
CAS: 32749-94-3 · C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32749-94-3
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
32749-94-3
SMILES
CCC(C)C(C)C=O
InChI Key
BOHKXQAJUVXBDQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3
Names and Synonyms
- 2,3-Dimethylpentanal Systematic Name
- Pentanal, 2,3-dimethyl- Synonym
- Valeraldehyde, 2,3-dimethyl- Synonym
- 2,3-Dimethylpentanal Synonym
- 2,3-Dimethylvaleraldehyde Synonym
- NSC 73707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999997 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Boiling Point | 141-142 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOHKXQAJUVXBDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethylpentanal | 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 | 1.8675 | RDKit |
| Molar Refractivity | 34.682999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 114.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
