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3-Methylpentanedial
CAS: 6280-15-5 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6280-15-5
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
3-Methylpentanedial
Pentanedial, 3-methyl-
Glutaraldehyde, 3-methyl-
3-Methylpentanedial
3-Methylglutaraldehyde
NSC 11063
Identifiers:
SMILES:
CC(CC=O)CC=O
InChI:
InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-boiling-point | 87-92 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=CCC(C)CC=O None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LUNMJPAJHJAGIS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylpentanedial None | Legacy Database |
| LogP | 0.8005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.525999999999986 | RDKit |
