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Pentyl Butyrate
CAS: 540-18-1 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-18-1
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Pentyl Butyrate
Butanoic acid, pentyl ester
Butyric acid, pentyl ester
Amyl butyrate
n-Amyl butyrate
Pentyl butyrate
n-Pentyl n-butyrate
Pentyl butanoate
1-Pentyl butyrate
n-Pentyl butyrate
NSC 7935
n-Pentyl butanoate
Identifiers:
SMILES:
CCCCCOC(=O)CCC
InChI:
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
186.4 °C
CAS Common Chemistry
Melting Point
-73.2 °C
CAS Common Chemistry
Density
0.88 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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8823 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentyl_butyrate | CAS Common Chemistry |
| Boiling Point | 186.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFNJLPHOBMVMNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.2 °C | CAS Common Chemistry |
| Name | Amyl butyrate | CAS Common Chemistry |
| Pentyl butyrate | 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 |
