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Molecule
1-Cyanocyclohexaneacetic Acid
CAS: 133481-09-1 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133481-09-1
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
133481-09-1
SMILES
N#CC1(CC(=O)O)CCCCC1
InChI Key
YGFXLCAKCKPSQQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)
Names and Synonyms
- 1-Cyanocyclohexaneacetic Acid Synonym
- Cyclohexaneacetic acid, 1-cyano- Synonym
- 1-Cyanocyclohexaneacetic acid Synonym
- (1-Cyanocyclohexyl)acetic acid Synonym
- 2-(1-Cyanocyclohexyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20799999999994 g/mol | RDKit | |
| 167.208 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 |
| 1.9352 | RDKit | |
| Molar Refractivity | 43.38380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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