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Molecule
Propyl Lactate
CAS: 616-09-1 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-09-1
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
616-09-1
SMILES
CCCOC(=O)C(C)O
InChI Key
ILVGAIQLOCKNQA-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3
Names and Synonyms
- Propyl Lactate Synonym
- Propanoic acid, 2-hydroxy-, propyl ester Synonym
- Lactic acid, propyl ester Synonym
- n-Propyl lactate Synonym
- Propyl 2-hydroxypropanoate Synonym
- Propyl lactate Synonym
- (±)-n-Propyl lactate Synonym
- Purasolv NPL Synonym
- Propyl 2-hydroxypropionate Synonym
- 2-Hydroxypropanoic acid propyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0035 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILVGAIQLOCKNQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl lactate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.3204000000000001 | RDKit |
| 0.3204 | RDKit | |
| Molar Refractivity | 32.930799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 61 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 132.16 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
