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3-Propoxy-1-Propene
CAS: 1471-03-0 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1471-03-0
Molecular Formula:
C6H12O
Molecular Weight:
100.161 g/mol
Names and Synonyms:
3-Propoxy-1-Propene
3-Propoxy-1-propen
1-Prop-2-enoxypropane
Allyl n-propyl ether
NSC 158160
Propyl allyl ether
Allyl propyl ether
3-Propoxy-1-propene
Ether, allyl propyl
1-Propene, 3-propoxy-
Identifiers:
SMILES:
C=CCOCCC
InChI:
InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.599 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.77 g/cm³ | Legacy Database |
| cas-boiling-point | 91 °C None | Legacy Database |
| cas-canonical-smile | O(CC=C)CCC None | Legacy Database |
| cas-density | 0.7670 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LWJHSQQHGRQCKO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Propoxy-1-propene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.306999999999984 | RDKit |
