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Molecule
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
Identifiers
CAS Registry Number
623-84-7
SMILES
CC(=O)OCC(C)OC(C)=O
InChI Key
MLHOXUWWKVQEJB-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
Names and Synonyms
- Propylene Glycol Diacetate Synonym
- 1,2-Propanediol, 1,2-diacetate Synonym
- 1,2-Propanediol, diacetate Synonym
- Propylene glycol diacetate Synonym
- α-Propylene glycol diacetate Synonym
- 1,2-Propylene diacetate Synonym
- Methylethylene acetate Synonym
- Methylethylene diacetate Synonym
- 1,2-Diacetoxypropane Synonym
- 1,2-Propylene glycol diacetate Synonym
- Propylene acetate Synonym
- Propylene diacetate Synonym
- Dowanol PGDA Synonym
- (±)-1,2-Diacetoxypropane Synonym
- NSC 75843 Synonym
- PGDA (solvent) Synonym
- PDGA Synonym
- 2-Acetyloxypropyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.059 g/cm3 @ 20 °C | 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 |
| 0.5011 | RDKit | |
| Molar Refractivity | 37.861000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
| Boiling Point | 190 °C @ 762 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 160.17 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
