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Molecule
1,3-Diacetoxypropane
CAS: 628-66-0 · C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-66-0
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
628-66-0
SMILES
CC(=O)OCCCOC(C)=O
InChI Key
DSVGICPKBRQDDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
Names and Synonyms
- 1,3-Diacetoxypropane Synonym
- 1,3-Propanediol, 1,3-diacetate Synonym
- 1,3-Propanediol, diacetate Synonym
- 1,3-Propylene diacetate Synonym
- 1,3-Propylene glycol diacetate Synonym
- Trimethylene acetate Synonym
- 1,3-Diacetoxypropane Synonym
- 1,3-Bis(acetyloxy)propane Synonym
- NSC 227936 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| Boiling Point | 209.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSVGICPKBRQDDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diacetoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.5026999999999999 | RDKit |
| 0.5027 | RDKit | |
| Molar Refractivity | 37.883 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
