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2-Methylene-1,3-Propanediol
CAS: 3513-81-3 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3513-81-3
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
2-Methylene-1,3-Propanediol
Synonym
1,3-Propanediol, 2-methylene-
Synonym
2-Methylene-1,3-propanediol
Synonym
1,3-Hydroxy-2-methylenepropane
Synonym
Identifiers:
SMILES:
C=C(CO)CO
InChI:
InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 125-126 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | OCC(=C)CO None | Legacy Database |
| cas-density | 1.0791 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JFFYKITVXPZLQS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methylene-1,3-propanediol None | Legacy Database |
| LogP | -0.4728 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.311599999999995 | RDKit |