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Propyl Formate
CAS: 110-74-7 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-74-7
Molecular Formula:
C4H8O2
Molecular Mass:
88.11 g/mol
Names and Synonyms:
Propyl Formate
Formic acid, propyl ester
Propyl formate
n-Propyl formate
Propyl methanoate
Identifiers:
SMILES:
CCCOC=O
InChI:
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
Key Properties
Boiling Point
80.9 °C
CAS Common Chemistry
Melting Point
-92.9 °C
CAS Common Chemistry
Density
0.93 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.10599999999998 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.92868 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 80.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFNNIILCVOLYIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -92.9 °C | CAS Common Chemistry |
| Name | Propyl formate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5694 | RDKit |
| Molar Refractivity | 22.306999999999995 | RDKit |
