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Molecule
2-Propene-1,1-Diol, 1,1-Diacetate
CAS: 869-29-4 · C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 869-29-4
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
869-29-4
SMILES
C=CC(OC(C)=O)OC(C)=O
InChI Key
TXECTBGVEUDNSL-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3
Names and Synonyms
- 2-Propene-1,1-Diol, 1,1-Diacetate Synonym
- 2-Propene-1,1-diol, 1,1-diacetate Synonym
- 2-Propene-1,1-diol, diacetate Synonym
- SD 345 Synonym
- Allylidene acetate Synonym
- Allylidene diacetate Synonym
- SD 345 (ester) Synonym
- Acrolein diacetate Synonym
- DAP Synonym
- DAP (pesticide) Synonym
- 3,3-Diacetoxy-1-propene Synonym
- 3,3-Diacetoxypropene Synonym
- 2-Propenal, monohydrate, diacetate Synonym
- NSC 45020 Synonym
- NSC 7632 Synonym
- 1,1-Diacetoxy-2-propene Synonym
- 1-(Acetyloxy)prop-2-en-1-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.076 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(OC(=O)C)C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXECTBGVEUDNSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37.6 °C | CAS Common Chemistry |
| Name | 2-Propene-1,1-diol, 1,1-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 | 0.6247 | RDKit |
| Molar Refractivity | 37.517 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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Quick conversion
MW = 158.15 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
