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Isopropyl Butanoate
CAS: 638-11-9 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-11-9
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Isopropyl Butanoate
Butanoic acid, 1-methylethyl ester
Butyric acid, isopropyl ester
Isopropyl butyrate
Isopropyl butanoate
1-Methylethyl butanoate
Isopropyl n-butyrate
Butanoic acid isopropyl ester
2-Propyl butanoate
Butanoic acid 2-propyl ester
Identifiers:
SMILES:
CCCC(=O)OC(C)C
InChI:
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
130.5 °C
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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999995 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Boiling Point | 130.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFOPEPMHKILNIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7381 | RDKit |
| Molar Refractivity | 36.135999999999996 | RDKit |
