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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 Mass:
146.19 g/mol
Names and Synonyms:
N-Butyl Lactate
Propanoic acid, 2-hydroxy-, butyl ester
Lactic acid, butyl ester
n-Butyl lactate
2-Hydroxypropanoic acid butyl ester
Butyl α-hydroxypropionate
Butyl lactate
(±)-n-Butyl lactate
α-Hydroxypropionic acid butyl ester
Butyl 2-hydroxypropanoate
Butyl 2-hydroxypropionate
NSC 6533
Purasolv BL
2-Hydroxypropionic acid 1-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
Key Properties
Boiling Point
186 °C
CAS Common Chemistry
Melting Point
-28 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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 | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9837 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Butyl_lactate | CAS Common Chemistry |
| Boiling Point | 186 °C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MRABAEUHTLLEML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -28 °C | CAS Common Chemistry |
| Name | Butyl lactate | CAS Common Chemistry |
| n-Butyl lactate | 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 |
