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1,3-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 Weight:
76.095 g/mol
Names and Synonyms:
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
ω-Propanediol
Synonym
NSC 65426
Synonym
Bio-PDO
Synonym
Zemea
Synonym
Susterra
Synonym
Zemea propanediol
Synonym
Propane-1,3-diol
Synonym
P 0486
Synonym
Identifiers:
SMILES:
OCCCO
InChI:
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,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 |
|---|
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 | 76.10 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Propanediol None | Legacy Database |
| cas-boiling-point | 214.4 °C None | Legacy Database |
| cas-canonical-smile | OCCCO None | Legacy Database |
| cas-density | 1.0573 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -26.7 °C None | Legacy Database |
| cas-name | 1,3-Propanediol None | Legacy Database |
| wikipedia-name | 1,3-Propanediol None | Legacy Database |
| LogP | -0.6389 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.095 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 18.7886 | RDKit |