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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 Mass:
76.10 g/mol
Names and Synonyms:
1,3-Propanediol
1,3-Propanediol
PG
β-Propylene glycol
1,3-Propylene glycol
Trimethylene glycol
1,3-Dihydroxypropane
2-Deoxyglycerol
1,3-Propylenediol
ω-Propanediol
NSC 65426
Bio-PDO
Zemea
Susterra
Zemea propanediol
Propane-1,3-diol
P 0486
Identifiers:
SMILES:
OCCCO
InChI:
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Key Properties
Boiling Point
214.4 °C
CAS Common Chemistry
Melting Point
-26.7 °C
CAS Common Chemistry
Density
1.06 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 | 76.10 g/mol | CAS Common Chemistry |
| 76.095 g/mol | RDKit | |
| 76.052429496 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0573 g/cm3 @ Temp: 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 | RDKit |
