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1-Methylcyclopropene
CAS: 3100-04-7 | C4H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3100-04-7
Molecular Formula:
C4H6
Molecular Weight:
54.092000000000006 g/mol
Names and Synonyms:
1-Methylcyclopropene
Synonym
Cyclopropene, 1-methyl-
Synonym
1-Methylcyclopropene
Synonym
EthylBloc
Synonym
1-MCP
Synonym
SmartFresh
Synonym
AFXRD 038
Synonym
AFXRD 020
Synonym
Fitomag
Synonym
Identifiers:
SMILES:
CC1=CC1
InChI:
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3
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 | 54.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Methylcyclopropene None | Legacy Database |
| cas-boiling-point | 8 °C None | Legacy Database |
| cas-canonical-smile | C1=C(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75-76 °C None | Legacy Database |
| cas-name | 1-Methylcyclopropene None | Legacy Database |
| wikipedia-name | 1-Methylcyclopropene None | Legacy Database |
| LogP | 1.3364 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 54.092000000000006 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 54.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.374 | RDKit |