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Propylene Glycol Diacetate
CAS: 623-84-7 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-84-7
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Propylene Glycol Diacetate
1,2-Propanediol, 1,2-diacetate
1,2-Propanediol, diacetate
Propylene glycol diacetate
α-Propylene glycol diacetate
1,2-Propylene diacetate
Methylethylene acetate
Methylethylene diacetate
1,2-Diacetoxypropane
1,2-Propylene glycol diacetate
Propylene acetate
Propylene diacetate
Dowanol PGDA
(±)-1,2-Diacetoxypropane
NSC 75843
PGDA (solvent)
PDGA
2-Acetyloxypropyl acetate
Identifiers:
SMILES:
CC(=O)OCC(C)OC(C)=O
InChI:
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
Key Properties
Boiling Point
190 °C @ Press: 762 Torr
CAS Common Chemistry
Density
1.06 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 | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 190 °C @ Press: 762 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLHOXUWWKVQEJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propylene glycol diacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.5010999999999999 | RDKit |
| Molar Refractivity | 37.861000000000004 | RDKit |
