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(±)-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 Weight:
100.16099999999999 g/mol
Names and Synonyms:
(±)-2-Methylpentanal
Pentanal, 2-methyl-
Valeraldehyde, 2-methyl-
2-Methylpentanal
2-Methylvaleraldehyde
α-Methylpentanal
2-Formylpentane
2-Methylvaleric aldehyde
(±)-2-Methylpentanal
NSC 49351
α-Methylvaleraldehyde
Identifiers:
SMILES:
CCCC(C)C=O
InChI:
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 100.16099999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 100.088815004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 1.6215 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database | |
| density | 0.81 g/cm³ | Legacy Database | |
| cas-boiling-point | 117 °C | Legacy Database | |
| cas-canonical-smile | O=CC(C)CCC | Legacy Database | |
| cas-density | 0.8092 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FTZILAQGHINQQR-UHFFFAOYSA-N | Legacy Database | |
| cas-name | (±)-2-Methylpentanal | Legacy Database | |
| Molar | Molar Refractivity | 30.13599999999998 | RDKit |
