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Caps (Buffer)
CAS: 1135-40-6 | C9H19NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1135-40-6
Molecular Formula:
C9H19NO3S
Molecular Mass:
221.32 g/mol
Names and Synonyms:
Caps (Buffer)
1-Propanesulfonic acid, 3-(cyclohexylamino)-
3-(Cyclohexylamino)-1-propanesulfonic acid
Cyclohexylaminopropanesulfonic acid
CAPS
3-(Cyclohexylamino)propanesulfonic acid
WAS-12
N-Cyclohexyl-3-aminopropanesulfonic acid
CAPS (buffering agent)
3-(Cyclohexylamino)propane-1-sulfonate
Identifiers:
SMILES:
O=S(=O)(O)CCCNC1CCCCC1
InChI:
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
Key Properties
Melting Point
302.5 °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 | 221.32 g/mol | CAS Common Chemistry |
| 221.32199999999995 g/mol | RDKit | |
| 221.108564468 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CAPS_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=PJWWRFATQTVXHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 302.5 °C | CAS Common Chemistry |
| Name | 3-(Cyclohexylamino)-1-propanesulfonic acid | CAS Common Chemistry |
| CAPS (buffer) | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 1.1865999999999997 | RDKit |
| Molar Refractivity | 55.90830000000004 | RDKit |
