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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
Names and Synonyms:
1,3-Diacetoxypropane
1,3-Propanediol, 1,3-diacetate
1,3-Propanediol, diacetate
1,3-Propylene diacetate
1,3-Propylene glycol diacetate
Trimethylene acetate
1,3-Diacetoxypropane
1,3-Bis(acetyloxy)propane
NSC 227936
Identifiers:
SMILES:
CC(=O)OCCCOC(C)=O
InChI:
InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
Key Properties
Boiling Point
209.5 °C
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 |
| 160.169 g/mol | RDKit | |
| 160.073558864 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 |
| Molar Refractivity | 37.883 | RDKit |
