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Butyl Levulinate
CAS: 2052-15-5 | C9H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2052-15-5
Molecular Formula:
C9H16O3
Molecular Mass:
172.22 g/mol
Names and Synonyms:
Butyl Levulinate
Pentanoic acid, 4-oxo-, butyl ester
Levulinic acid, butyl ester
Butyl levulinate
n-Butyl levulinate
4-Ketopentanoic acid butyl ester
Butyl 4-oxopentanoate
NSC 78451
Identifiers:
SMILES:
CCCCOC(=O)CCC(C)=O
InChI:
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
Key Properties
Boiling Point
237.5 °C
CAS Common Chemistry
Density
0.97 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 | 172.22 g/mol | CAS Common Chemistry |
| 172.22399999999996 g/mol | RDKit | |
| 172.109944372 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.97452 g/cm3 @ Temp: 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 |
| LogP | 1.6989 | RDKit |
| Molar Refractivity | 45.782000000000025 | RDKit |
