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Diisopropylformamide
CAS: 2700-30-3 | C7H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2700-30-3
Molecular Formula:
C7H15NO
Molecular Weight:
129.20299999999997 g/mol
Names and Synonyms:
Diisopropylformamide
N-Formyldiisopropylamine
NSC 404524
Diisopropylformamide
N,N-Diisopropylformamide
N,N-Bis(1-methylethyl)formamide
Formamide, N,N-diisopropyl-
Formamide, N,N-bis(1-methylethyl)-
Identifiers:
SMILES:
CC(C)N(C=O)C(C)C
InChI:
InChI=1S/C7H15NO/c1-6(2)8(5-9)7(3)4/h5-7H,1-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.20 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| cas-boiling-point | 103 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=CN(C(C)C)C(C)C None | Legacy Database |
| cas-density | 0.89 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H15NO/c1-6(2)8(5-9)7(3)4/h5-7H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UNBDDZDKBWPHAX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diisopropylformamide None | Legacy Database |
| LogP | 1.2615999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.20299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.175 | RDKit |
