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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
Names and Synonyms:
2-Propene-1,1-Diol, 1,1-Diacetate
2-Propene-1,1-diol, 1,1-diacetate
2-Propene-1,1-diol, diacetate
SD 345
Allylidene acetate
Allylidene diacetate
SD 345 (ester)
Acrolein diacetate
DAP
DAP (pesticide)
3,3-Diacetoxy-1-propene
3,3-Diacetoxypropene
2-Propenal, monohydrate, diacetate
NSC 45020
NSC 7632
1,1-Diacetoxy-2-propene
1-(Acetyloxy)prop-2-en-1-yl acetate
Identifiers:
SMILES:
C=CC(OC(C)=O)OC(C)=O
InChI:
InChI=1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3
Key Properties
Boiling Point
180 °C
CAS Common Chemistry
Melting Point
-37.6 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.076 g/cm3 @ Temp: 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 | RDKit |
