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Molecule
1-Methylethyl (2S)-2-Hydroxypropanoate
CAS: 63697-00-7 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63697-00-7
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
63697-00-7
SMILES
CC(C)OC(=O)[C@H](C)O
InChI Key
KIWATKANDHUUOB-YFKPBYRVSA-N
InChI
InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1
Names and Synonyms
- 1-Methylethyl (2S)-2-Hydroxypropanoate Systematic Name
- Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (2S)- Synonym
- Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (S)- Synonym
- 1-Methylethyl (2S)-2-hydroxypropanoate Synonym
- Isopropyl (S)-lactate Synonym
- Isopropyl (S)-2-hydroxypropionate Synonym
- Isopropyl (S)-(-)-lactate Synonym
- Isopropyl L-(+)-lactate Synonym
- (-)-Isopropyl lactate Synonym
- (S)-Isopropyl 2-hydroxypropanoate 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(OC(C)C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIWATKANDHUUOB-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | 1-Methylethyl (2S)-2-hydroxypropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.31880000000000003 | RDKit |
| 0.3188 | RDKit | |
| Molar Refractivity | 32.908799999999985 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
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200 ppm
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| 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.
