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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 Mass:
76.10 g/mol
Names and Synonyms:
(+)-1,2-Propanediol
1,2-Propanediol, (2S)-
1,2-Propanediol, (S)-(+)-
1,2-Propanediol, (S)-
(2S)-1,2-Propanediol
L-(+)-Propylene glycol
(+)-(S)-1,2-Propanediol
d-Propylene glycol
3-Deoxy-sn-glycerol
(S)-1,2-Propanediol
L-1,2-Propanediol
(S)-(+)-Propylene glycol
L-(+)-Propanediol
(+)-1,2-Propanediol
(S)-(+)-Propane-1,2-diol
1,2(S)-Propanediol
(S)-2-Hydroxy-1-propanol
(S)-Propylene glycol
(S)-2-Hydroxypropanol
(2S)-Propane-1,2-diol
(S)-Propane-1,2-diol
(2S)-Propane-1,2-diol
Identifiers:
SMILES:
C[C@H](O)CO
InChI:
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
Key Properties
Boiling Point
88.7 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.04 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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0364 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88.7 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N | CAS Common Chemistry |
| Name | (+)-1,2-Propanediol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.6405000000000001 | RDKit |
| Molar Refractivity | 18.7666 | RDKit |
