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1,1-Cyclohexanediacetic Acid Monoamide
CAS: 99189-60-3 | C10H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99189-60-3
Molecular Formula:
C10H17NO3
Molecular Mass:
199.25 g/mol
Names and Synonyms:
1,1-Cyclohexanediacetic Acid Monoamide
Cyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)-
Cyclohexaneacetic acid, 1-(carbamoylmethyl)-
1-(2-Amino-2-oxoethyl)cyclohexaneacetic acid
1-[(Aminocarbonyl)methyl]cyclohexaneacetic acid
1,1-Cyclohexanediacetic acid monoamide
1-(Carboxymethyl)cyclohexane-1-acetamide
[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic acid
(1-Carbamoylmethyl-cyclohexyl)-acetic acid
2-[1-(Carbamoylmethyl)cyclohexyl]acetic acid
2-[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic acid
Identifiers:
SMILES:
N=C(O)CC1(CC(=O)O)CCCCC1
InChI:
InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
Key Properties
Melting Point
141-145 °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 | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999994 g/mol | RDKit | |
| 199.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CC(=O)N)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=QJGSJXLCJRXTRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-145 °C | CAS Common Chemistry |
| Name | 1,1-Cyclohexanediacetic acid monoamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 2.33697 | RDKit |
| Molar Refractivity | 52.743300000000026 | RDKit |
