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Molecule
3-Hydroxypentanedinitrile
CAS: 13880-89-2 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13880-89-2
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
13880-89-2
SMILES
N#CCC(O)CC#N
InChI Key
NMFITULDMUZCQD-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
Names and Synonyms
- 3-Hydroxypentanedinitrile Systematic Name
- Pentanedinitrile, 3-hydroxy- Synonym
- Glutaronitrile, 3-hydroxy- Synonym
- 3-Hydroxypentanedinitrile Synonym
- 3-Hydroxyglutaronitrile Synonym
- 1,3-Dicyano-2-hydroxypropane Synonym
- 1,3-Dicyano-2-propanol Synonym
- NSC 625028 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.116 g/mol | RDKit | |
| Density | 1.81 g/cm³ | CAS Common Chemistry |
| 1.808 g/cm3 @ 22 °C | 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 |
| 0.1747 | RDKit | |
| Molar Refractivity | 26.466799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
| Boiling Point | 202-203 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 110.12 g/mol; density = 1.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
