Back to Search
Molecule
(±)-2-Methylpentanal
CAS: 123-15-9 · C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-15-9
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
123-15-9
SMILES
CCCC(C)C=O
InChI Key
FTZILAQGHINQQR-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Names and Synonyms
- (±)-2-Methylpentanal Synonym
- Pentanal, 2-methyl- Synonym
- Valeraldehyde, 2-methyl- Synonym
- 2-Methylpentanal Synonym
- 2-Methylvaleraldehyde Synonym
- α-Methylpentanal Synonym
- 2-Formylpentane Synonym
- 2-Methylvaleric aldehyde Synonym
- (±)-2-Methylpentanal Synonym
- NSC 49351 Synonym
- α-Methylvaleraldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8092 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTZILAQGHINQQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-2-Methylpentanal | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 100.088815004 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 = 100.16 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
