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(+)-1,2-Propanediol
CAS: 4254-15-3 | C3H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4254-15-3
Molecular Formula:
C3H8O2
Molecular Weight:
76.095 g/mol
Names and Synonyms:
(+)-1,2-Propanediol
Synonym
1,2-Propanediol, (2S)-
Synonym
1,2-Propanediol, (S)-(+)-
Synonym
1,2-Propanediol, (S)-
Synonym
(2S)-1,2-Propanediol
Synonym
L-(+)-Propylene glycol
Synonym
(+)-(S)-1,2-Propanediol
Synonym
d-Propylene glycol
Synonym
3-Deoxy-sn-glycerol
Synonym
(S)-1,2-Propanediol
Synonym
L-1,2-Propanediol
Synonym
(S)-(+)-Propylene glycol
Synonym
L-(+)-Propanediol
Synonym
(+)-1,2-Propanediol
Synonym
(S)-(+)-Propane-1,2-diol
Synonym
1,2(S)-Propanediol
Synonym
(S)-2-Hydroxy-1-propanol
Synonym
(S)-Propylene glycol
Synonym
(S)-2-Hydroxypropanol
Synonym
(2S)-Propane-1,2-diol
Synonym
(S)-Propane-1,2-diol
Synonym
(2S)-Propane-1,2-diol
Synonym
Identifiers:
SMILES:
C[C@H](O)CO
InChI:
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
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 | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 88.7 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)C None | Legacy Database |
| cas-density | 1.0364 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N None | Legacy Database |
| cas-name | (+)-1,2-Propanediol None | Legacy Database |
| LogP | -0.6405000000000001 | 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 | 1 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 | 18.7666 | RDKit |