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Molecule
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
Identifiers
CAS Registry Number
110-74-7
SMILES
CCCOC=O
InChI Key
KFNNIILCVOLYIR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3
Names and Synonyms
- Propyl Formate Synonym
- Formic acid, propyl ester Synonym
- Propyl formate Synonym
- n-Propyl formate Synonym
- Propyl methanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.10599999999998 g/mol | RDKit | |
| 88.106 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.92868 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 88.11 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
