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Isopropyl Formate
CAS: 625-55-8 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-55-8
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
Isopropyl Formate
Synonym
Formic acid, 1-methylethyl ester
Synonym
Formic acid, isopropyl ester
Synonym
Isopropyl formate
Synonym
Iso-propyl methanoate
Synonym
Identifiers:
SMILES:
CC(C)OC=O
InChI:
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 68.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=COC(C)C None | Legacy Database |
| cas-density | 0.8728 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RMOUBSOVHSONPZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80 °C None | Legacy Database |
| cas-name | Isopropyl formate None | Legacy Database |
| LogP | 0.5678 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.284999999999993 | RDKit |