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Molecule
1,3-Propanediol, 2-[(Acetyloxy)Methoxy]-, 1,3-Diacetate
CAS: 86357-13-3 · C10H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86357-13-3
- Molecular Formula
- C10H16O7
- Molecular Mass
- 248.23 g/mol
Identifiers
CAS Registry Number
86357-13-3
SMILES
CC(=O)OCOC(COC(C)=O)COC(C)=O
InChI Key
DUOPMEBLLUYTNT-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O7/c1-7(11)14-4-10(5-15-8(2)12)17-6-16-9(3)13/h10H,4-6H2,1-3H3
Names and Synonyms
- 1,3-Propanediol, 2-[(Acetyloxy)Methoxy]-, 1,3-Diacetate Systematic Name
- 1,3-Propanediol, 2-[(acetyloxy)methoxy]-, 1,3-diacetate Synonym
- 1,3-Propanediol, 2-[(acetyloxy)methoxy]-, diacetate Synonym
- 1,3-Diacetoxy-2-(acetoxymethoxy)propane Synonym
- 2-(Acetoxymethoxy)propane-1,3-diyl diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.23 g/mol | CAS Common Chemistry |
| 248.23099999999997 g/mol | RDKit | |
| 248.231 g/mol | RDKit | |
| Canonical SMILES | O=C(OCOC(COC(=O)C)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O7/c1-7(11)14-4-10(5-15-8(2)12)17-6-16-9(3)13/h10H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUOPMEBLLUYTNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Propanediol, 2-[(acetyloxy)methoxy]-, 1,3-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.13 Ų | RDKit |
| LogP | 0.01839999999999975 | RDKit |
| 0.0184 | RDKit | |
| Molar Refractivity | 54.772000000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 248.089602852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 248.23 g/mol. Edit any field — others recompute live.
