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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 Mass:
130.14 g/mol
Names and Synonyms:
2-Hydroxyadipaldehyde
Hexanedial, 2-hydroxy-
2-Hydroxyhexanedial
α-Hydroxyadipaldehyde
2-Hydroxyadipaldehyde
2-Hydroxyadipic dialdehyde
NSC 11064
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
Key Properties
Boiling Point
78-82 °C @ Press: 1.5 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.14299999999997 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 78-82 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCCCC(O)C=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWMIMRADNBGDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxyadipaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | -0.08459999999999995 | RDKit |
| Molar Refractivity | 31.985799999999983 | RDKit |
