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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 Mass:
100.16 g/mol
Names and Synonyms:
3-Propoxy-1-Propene
1-Propene, 3-propoxy-
Ether, allyl propyl
3-Propoxy-1-propene
Allyl propyl ether
Propyl allyl ether
NSC 158160
Allyl n-propyl ether
1-Prop-2-enoxypropane
3-Propoxy-1-propen
Identifiers:
SMILES:
C=CCOCCC
InChI:
InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
Key Properties
Boiling Point
91 °C
CAS Common Chemistry
Density
0.77 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 | 100.16 g/mol | CAS Common Chemistry |
| 100.161 g/mol | RDKit | |
| 100.088815004 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7670 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWJHSQQHGRQCKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Propoxy-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.599 | RDKit |
| Molar Refractivity | 31.306999999999984 | RDKit |
