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2-Hydroxyadipaldehyde
CAS: 141-31-1 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-31-1
Molecular Formula:
C6H10O3
Molecular Weight:
130.14299999999997 g/mol
Names and Synonyms:
2-Hydroxyadipaldehyde
NSC 11064
2-Hydroxyadipic dialdehyde
2-Hydroxyadipaldehyde
α-Hydroxyadipaldehyde
2-Hydroxyhexanedial
Hexanedial, 2-hydroxy-
Identifiers:
SMILES:
O=CCCCC(O)C=O
InChI:
InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.37 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.08459999999999995 | RDKit |
| molecular_mass | 130.14 g/mol | Legacy Database |
| cas-boiling-point | 78-82 °C @ Press: 1.5 Torr None | Legacy Database |
| cas-canonical-smile | O=CCCCC(O)C=O None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WWMIMRADNBGDHP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Hydroxyadipaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.985799999999983 | RDKit |
