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Butyl Valerate
CAS: 591-68-4 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-68-4
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Butyl Valerate
Pentanoic acid, butyl ester
Valeric acid, butyl ester
Butyl valerate
Butyl pentanoate
n-Butyl valerate
n-Butyl pentanoate
Identifiers:
SMILES:
CCCCOC(=O)CCCC
InChI:
InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
185.8 °C
CAS Common Chemistry
Melting Point
-92.8 °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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Boiling Point | 185.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKJADYKTJJGKDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -92.8 °C | CAS Common Chemistry |
| Name | Butyl valerate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5199000000000007 | RDKit |
| Molar Refractivity | 45.39200000000002 | RDKit |
