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Molecule
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
Identifiers
CAS Registry Number
102-76-1
SMILES
CC(=O)OCC(COC(C)=O)OC(C)=O
InChI Key
URAYPUMNDPQOKB-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
Names and Synonyms
- Triacetin Common Name
- Glyceryl triacetate Synonym
- Kesscoflex TRA Synonym
- Triacetin Synonym
- Triacetine Synonym
- Triacetylglycerin Synonym
- 1,2,3-Propanetriol, 1,2,3-triacetate Synonym
- Acetin, tri- Synonym
- 1,2,3-Propanetriol, triacetate Synonym
- Enzactin Synonym
- Fungacetin Synonym
- Glycerol triacetate Synonym
- Vanay Synonym
- Glycerin triacetate Synonym
- Glyped Synonym
- 1,2,3-Triacetoxypropane Synonym
- Estol 1581 Synonym
- Ujostabil Synonym
- Triacetylglycerol Synonym
- Priacetin 1580 Synonym
- Priacetin 1581 Synonym
- NSC 4796 Synonym
- Edenor GTA Synonym
- DRA 150 Synonym
- Speziol GTA Synonym
- Kollisolv GTA Synonym
- Triacetin 1584 Synonym
- Triacetain glycerol Synonym
- Captex 500 Synonym
- Alphacure 920 Synonym
- DAR 150 Synonym
- Edenor GTA Kosher Synonym
- 106C Synonym
- GTA Synonym
- 2,3-Diacetyloxypropyl acetate Synonym
- 1,3-Bis(acetyloxy)propan-2-yl acetate Synonym
- DRA-150 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.20 g/mol | CAS Common Chemistry |
| 218.20499999999998 g/mol | RDKit | |
| 218.205 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1562 g/cm3 @ 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 |
| 0.0443 | RDKit | |
| Molar Refractivity | 48.82000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 218.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 218.20 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O6.
