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Triacetin
CAS: 102-76-1 | C9H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-76-1
Molecular Formula:
C9H14O6
Molecular Mass:
218.20 g/mol
Names and Synonyms:
Triacetin
Glyceryl triacetate
Kesscoflex TRA
Triacetin
Triacetine
Triacetylglycerin
1,2,3-Propanetriol, 1,2,3-triacetate
Acetin, tri-
1,2,3-Propanetriol, triacetate
Enzactin
Fungacetin
Glycerol triacetate
Vanay
Glycerin triacetate
Glyped
1,2,3-Triacetoxypropane
Estol 1581
Ujostabil
Triacetylglycerol
Priacetin 1580
Priacetin 1581
NSC 4796
Edenor GTA
DRA 150
Speziol GTA
Kollisolv GTA
Triacetin 1584
Triacetain glycerol
Captex 500
Alphacure 920
DAR 150
Edenor GTA Kosher
106C
GTA
2,3-Diacetyloxypropyl acetate
1,3-Bis(acetyloxy)propan-2-yl acetate
DRA-150
Identifiers:
SMILES:
CC(=O)OCC(COC(C)=O)OC(C)=O
InChI:
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Key Properties
Boiling Point
258-260 °C
CAS Common Chemistry
Melting Point
-78 °C
CAS Common Chemistry
Density
1.16 g/cm³
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 | 218.20 g/mol | CAS Common Chemistry |
| 218.20499999999998 g/mol | RDKit | |
| 218.079038168 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1562 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triacetin | CAS Common Chemistry |
| Boiling Point | 258-260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)C)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URAYPUMNDPQOKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78 °C | CAS Common Chemistry |
| Name | Triacetin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 0.044299999999999784 | RDKit |
| Molar Refractivity | 48.82000000000003 | RDKit |
