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Butyl (2S)-2-Hydroxypropanoate
CAS: 34451-19-9 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34451-19-9
Molecular Formula:
C7H14O3
Molecular Mass:
146.19 g/mol
Names and Synonyms:
Butyl (2S)-2-Hydroxypropanoate
Propanoic acid, 2-hydroxy-, butyl ester, (2S)-
Propanoic acid, 2-hydroxy-, butyl ester, (S)-
Butyl (2S)-2-hydroxypropanoate
(S)-(+)-Butyl lactate
L-Lactic acid n-butyl ester
(+)-Butyl lactate
Butyl L-(+)-lactate
(+)-n-Butyl lactate
(S)-n-Butyl lactate
Galaster BL97
(-)-Butyl L-lactate
Identifiers:
SMILES:
CCCCOC(=O)[C@H](C)O
InChI:
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.094294308 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 |
| Molar Refractivity | 37.547799999999995 | RDKit |
