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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
Identifiers
CAS Registry Number
4254-15-3
SMILES
C[C@H](O)CO
InChI Key
DNIAPMSPPWPWGF-VKHMYHEASA-N
InChI
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
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
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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0364 g/cm3 @ 20 °C | 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 |
| -0.6405 | RDKit | |
| Molar Refractivity | 18.7666 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.052429496 g/mol | RDKit |
| Boiling Point | 88.7 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C3H8O2.
