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Hexanedial
CAS: 1072-21-5 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-21-5
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
Hexanedial
Adipindialdehyde
1,6-Hexanedial
Adipic aldehyde
1,4-Butane dicarboxaldehyde
Adipodialdehyde
Hexanedialdehyde
Adipic dialdehyde
Adipaldehyde
Hexanedial
Identifiers:
SMILES:
O=CCCCCC=O
InChI:
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 114.14 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database | |
| cas-boiling-point | 68-70 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | O=CCCCCC=O | Legacy Database | |
| cas-density | 1.003 g/cm3 @ Temp: 19 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=UMHJEEQLYBKSAN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -8 °C | Legacy Database | |
| cas-name | Hexanedial | Legacy Database | |
| LogP | 0.9446 | RDKit | |
| Molecular | Molecular Weight | 114.14399999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 114.06807956 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Molar | Molar Refractivity | 30.595999999999986 | RDKit |
