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Molecule
Tris-Acetate
CAS: 6850-28-8 · C6H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6850-28-8
- Molecular Formula
- C6H15NO5
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
6850-28-8
SMILES
CC(=O)O.NC(CO)(CO)CO
InChI Key
PIEPQKCYPFFYMG-UHFFFAOYSA-N
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)
Names and Synonyms
- Tris-Acetate Common Name
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate (1:1) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate (salt) Synonym
- 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, acetate Synonym
- Tris-acetate Synonym
- Trizma acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.188 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 |
| -2.2483 | RDKit | |
| Molar Refractivity | 41.48560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 181.09502258 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 = 181.19 g/mol. Edit any field — others recompute live.
