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Molecule
ω-Propanediol
CAS: 504-63-2 · C3H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-63-2
- Molecular Formula
- C3H8O2
- Molecular Mass
- 76.10 g/mol
Identifiers
CAS Registry Number
504-63-2
SMILES
OCCCO
InChI Key
YPFDHNVEDLHUCE-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Names and Synonyms
- ω-Propanediol Synonym
- 1,3-Propanediol Synonym
- 1,3-Propanediol Synonym
- PG Synonym
- β-Propylene glycol Synonym
- 1,3-Propylene glycol Synonym
- Trimethylene glycol Synonym
- 1,3-Dihydroxypropane Synonym
- 2-Deoxyglycerol Synonym
- 1,3-Propylenediol Synonym
- NSC 65426 Synonym
- Bio-PDO Synonym
- Zemea Synonym
- Susterra Synonym
- Zemea propanediol Synonym
- Propane-1,3-diol Synonym
- P 0486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.10 g/mol | CAS Common Chemistry |
| 76.095 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0573 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Propanediol | CAS Common Chemistry |
| Boiling Point | 214.4 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26.7 °C | CAS Common Chemistry |
| Name | 1,3-Propanediol | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | -0.6389 | RDKit |
| Molar Refractivity | 18.7886 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.052429496 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 76.10 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8O2.
