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Molecule
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 Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
6280-15-5
SMILES
CC(CC=O)CC=O
InChI Key
LUNMJPAJHJAGIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3
Names and Synonyms
- 3-Methylpentanedial Synonym
- Pentanedial, 3-methyl- Synonym
- Glutaraldehyde, 3-methyl- Synonym
- 3-Methylpentanedial Synonym
- 3-Methylglutaraldehyde Synonym
- NSC 11063 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Canonical SMILES | O=CCC(C)CC=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUNMJPAJHJAGIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylpentanedial | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.8005 | RDKit |
| Molar Refractivity | 30.525999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 87-92 °C @ 18 Torr | CAS Common Chemistry |
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
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MW = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
