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Tris-Acetate
CAS: 6850-28-8 | C6H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6850-28-8
Molecular Formula:
C6H15NO5
Molecular Mass:
181.19 g/mol
Names and Synonyms:
Tris-Acetate
1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate (1:1)
1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate (salt)
1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate
Tris-acetate
Trizma acetate
Identifiers:
SMILES:
CC(=O)O.NC(CO)(CO)CO
InChI:
InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4)
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 | 181.19 g/mol | CAS Common Chemistry |
| 181.188 g/mol | RDKit | |
| 181.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.OCC(N)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PIEPQKCYPFFYMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris-acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.01 Ų | RDKit |
| LogP | -2.248299999999999 | RDKit |
| Molar Refractivity | 41.48560000000001 | RDKit |
