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Pentyl Formate
CAS: 638-49-3 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-49-3
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
Pentyl Formate
Formic acid, pentyl ester
Amyl formate
Pentyl formate
n-Pentyl formate
n-Amyl formate
NSC 72023
Identifiers:
SMILES:
CCCCCOC=O
InChI:
InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
Key Properties
Boiling Point
130.4 °C
CAS Common Chemistry
Melting Point
-73.5 °C
CAS Common Chemistry
Density
0.89 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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8853 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIQMPQMYFZXDAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.5 °C | CAS Common Chemistry |
| Name | Pentyl formate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3496 | RDKit |
| Molar Refractivity | 31.540999999999983 | RDKit |
