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Molecule
(S)-(+)-Butyl lactate
CAS: 34451-19-9 · C7H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34451-19-9
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
34451-19-9
SMILES
CCCCOC(=O)[C@H](C)O
InChI Key
MRABAEUHTLLEML-LURJTMIESA-N
InChI
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
Names and Synonyms
- (S)-(+)-Butyl lactate Synonym
- Butyl (2S)-2-Hydroxypropanoate Synonym
- Propanoic acid, 2-hydroxy-, butyl ester, (2S)- Synonym
- Propanoic acid, 2-hydroxy-, butyl ester, (S)- Synonym
- Butyl (2S)-2-hydroxypropanoate Synonym
- L-Lactic acid n-butyl ester Synonym
- (+)-Butyl lactate Synonym
- Butyl L-(+)-lactate Synonym
- (+)-n-Butyl lactate Synonym
- (S)-n-Butyl lactate Synonym
- Galaster BL97 Synonym
- (-)-Butyl L-lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRABAEUHTLLEML-LURJTMIESA-N | CAS Common Chemistry |
| Name | Butyl (2S)-2-hydroxypropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7104999999999999 | RDKit |
| 0.7105 | RDKit | |
| Molar Refractivity | 37.547799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 146.094294308 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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
