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1-Cyanocyclohexaneacetic Acid
CAS: 133481-09-1 | C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133481-09-1
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
1-Cyanocyclohexaneacetic Acid
Cyclohexaneacetic acid, 1-cyano-
1-Cyanocyclohexaneacetic acid
(1-Cyanocyclohexyl)acetic acid
2-(1-Cyanocyclohexyl)acetic acid
Identifiers:
SMILES:
N#CC1(CC(=O)O)CCCCC1
InChI:
InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
Key Properties
Melting Point
103-105 °C
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 | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999994 g/mol | RDKit | |
| 167.094628656 g/mol | RDKit | |
| Canonical SMILES | N#CC1(CC(=O)O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YGFXLCAKCKPSQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | 1-Cyanocyclohexaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.93518 | RDKit |
| Molar Refractivity | 43.38380000000002 | RDKit |
