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N-Butyl Lactate
CAS: 138-22-7 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-22-7
Molecular Formula:
C7H14O3
Molecular Weight:
146.18599999999998 g/mol
Names and Synonyms:
N-Butyl Lactate
2-Hydroxypropionic acid 1-butyl ester
Purasolv BL
NSC 6533
Butyl 2-hydroxypropionate
Butyl 2-hydroxypropanoate
α-Hydroxypropionic acid butyl ester
(±)-n-Butyl lactate
Butyl lactate
Butyl α-hydroxypropionate
2-Hydroxypropanoic acid butyl ester
n-Butyl lactate
Lactic acid, butyl ester
Propanoic acid, 2-hydroxy-, butyl ester
Identifiers:
SMILES:
CCCCOC(=O)C(C)O
InChI:
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
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 | 146.19 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Butyl_lactate None | Legacy Database |
| cas-boiling-point | 186 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCCCC)C(O)C None | Legacy Database |
| cas-density | 0.9837 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MRABAEUHTLLEML-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -28 °C None | Legacy Database |
| cas-name | Butyl lactate None | Legacy Database |
| wikipedia-name | n-Butyl lactate None | Legacy Database |
| LogP | 0.7104999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 37.547799999999995 | RDKit |
