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1-(Hydroxymethyl)Cyclopropaneacetonitrile
CAS: 152922-71-9 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152922-71-9
Molecular Formula:
C6H9NO
Molecular Weight:
111.14399999999999 g/mol
Names and Synonyms:
1-(Hydroxymethyl)Cyclopropaneacetonitrile
Cyclopropaneacetonitrile, 1-(hydroxymethyl)-
1-(Hydroxymethyl)cyclopropaneacetonitrile
[1-(Hydroxymethyl)cyclopropyl]acetonitrile
2-[1-(Hydroxymethyl)cyclopropyl]acetonitrile
Identifiers:
SMILES:
N#CCC1(CO)CC1
InChI:
InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
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 |
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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 | 111.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.67258 | RDKit |
| molecular_mass | 111.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC1(CO)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WYOMLUMUVAPMKE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(Hydroxymethyl)cyclopropaneacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.982799999999987 | RDKit |
