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Molecule
Butyl Levulinate
CAS: 2052-15-5 · C9H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2052-15-5
- Molecular Formula
- C9H16O3
- Molecular Mass
- 172.22 g/mol
Identifiers
CAS Registry Number
2052-15-5
SMILES
CCCCOC(=O)CCC(C)=O
InChI Key
ISBWNEKJSSLXOD-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
Names and Synonyms
- Butyl Levulinate Synonym
- Pentanoic acid, 4-oxo-, butyl ester Synonym
- Levulinic acid, butyl ester Synonym
- Butyl levulinate Synonym
- n-Butyl levulinate Synonym
- 4-Ketopentanoic acid butyl ester Synonym
- Butyl 4-oxopentanoate Synonym
- NSC 78451 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.22 g/mol | CAS Common Chemistry |
| 172.22399999999996 g/mol | RDKit | |
| 172.224 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.97452 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 237.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISBWNEKJSSLXOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl levulinate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.6989 | RDKit |
| Molar Refractivity | 45.782000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 172.109944372 g/mol | RDKit |
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 = 172.22 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
