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Propyl (2S)-2-Hydroxypropanoate
CAS: 53651-69-7 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53651-69-7
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
Propyl (2S)-2-Hydroxypropanoate
Propanoic acid, 2-hydroxy-, propyl ester, (2S)-
Propanoic acid, 2-hydroxy-, propyl ester, (S)-
Propyl (2S)-2-hydroxypropanoate
Propyl (S)-(-)-lactate
Propyl (-)-lactate
(-)-n-Propyl lactate
Identifiers:
SMILES:
CCCOC(=O)[C@H](C)O
InChI:
InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/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 | 132.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCCC)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=ILVGAIQLOCKNQA-YFKPBYRVSA-N None | Legacy Database |
| cas-name | Propyl (2S)-2-hydroxypropanoate None | Legacy Database |
| LogP | 0.3204000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.930799999999984 | RDKit |
