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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 Mass:
88.11 g/mol
Names and Synonyms:
Isopropyl Formate
Formic acid, 1-methylethyl ester
Formic acid, isopropyl ester
Isopropyl formate
Iso-propyl methanoate
Identifiers:
SMILES:
CC(C)OC=O
InChI:
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
Key Properties
Boiling Point
68.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
0.87 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 |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8728 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 68.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=COC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMOUBSOVHSONPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Isopropyl formate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5678 | RDKit |
| Molar Refractivity | 22.284999999999993 | RDKit |
