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Molecule
N-Butyl Lactate
CAS: 138-22-7 · C7H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138-22-7
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
138-22-7
SMILES
CCCCOC(=O)C(C)O
InChI Key
MRABAEUHTLLEML-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
Names and Synonyms
- N-Butyl Lactate Common Name
- Propanoic acid, 2-hydroxy-, butyl ester Synonym
- Lactic acid, butyl ester Synonym
- n-Butyl lactate Synonym
- 2-Hydroxypropanoic acid butyl ester Synonym
- Butyl α-hydroxypropionate Synonym
- Butyl lactate Synonym
- (±)-n-Butyl lactate Synonym
- α-Hydroxypropionic acid butyl ester Synonym
- Butyl 2-hydroxypropanoate Synonym
- Butyl 2-hydroxypropionate Synonym
- NSC 6533 Synonym
- Purasolv BL Synonym
- 2-Hydroxypropionic acid 1-butyl ester 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 | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9837 g/cm3 @ 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 |
| 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
9
8
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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.
External Resources
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Quick conversion
MW = 146.19 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
