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3-Hydroxypentanedinitrile
CAS: 13880-89-2 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13880-89-2
Molecular Formula:
C5H6N2O
Molecular Mass:
110.12 g/mol
Names and Synonyms:
3-Hydroxypentanedinitrile
Pentanedinitrile, 3-hydroxy-
Glutaronitrile, 3-hydroxy-
3-Hydroxypentanedinitrile
3-Hydroxyglutaronitrile
1,3-Dicyano-2-hydroxypropane
1,3-Dicyano-2-propanol
NSC 625028
Identifiers:
SMILES:
N#CCC(O)CC#N
InChI:
InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
Key Properties
Boiling Point
202-203 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.81 g/cm³
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 | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| 110.048012812 g/mol | RDKit | |
| Density | 1.81 g/cm³ | CAS Common Chemistry |
| 1.808 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 202-203 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(O)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NMFITULDMUZCQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxypentanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.81 Ų | RDKit |
| LogP | 0.17465999999999998 | RDKit |
| Molar Refractivity | 26.466799999999992 | RDKit |
