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Molecule
Propyl (2S)-2-Hydroxypropanoate
CAS: 53651-69-7 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53651-69-7
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
53651-69-7
SMILES
CCCOC(=O)[C@H](C)O
InChI Key
ILVGAIQLOCKNQA-YFKPBYRVSA-N
InChI
InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
Names and Synonyms
- Propyl (2S)-2-Hydroxypropanoate Synonym
- Propanoic acid, 2-hydroxy-, propyl ester, (2S)- Synonym
- Propanoic acid, 2-hydroxy-, propyl ester, (S)- Synonym
- Propyl (2S)-2-hydroxypropanoate Synonym
- Propyl (S)-(-)-lactate Synonym
- Propyl (-)-lactate Synonym
- (-)-n-Propyl lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ILVGAIQLOCKNQA-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Propyl (2S)-2-hydroxypropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.3204000000000001 | RDKit |
| 0.3204 | RDKit | |
| Molar Refractivity | 32.930799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
