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Molecule
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 Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
3513-81-3
SMILES
C=C(CO)CO
InChI Key
JFFYKITVXPZLQS-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0791 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(=C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JFFYKITVXPZLQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylene-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.4728 | RDKit |
| Molar Refractivity | 23.311599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
| Boiling Point | 125-126 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 88.11 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
