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Molecule
3-Propoxy-1-Propene
CAS: 1471-03-0 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1471-03-0
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
1471-03-0
SMILES
C=CCOCCC
InChI Key
LWJHSQQHGRQCKO-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
Names and Synonyms
- 3-Propoxy-1-Propene Systematic Name
- 1-Propene, 3-propoxy- Synonym
- Ether, allyl propyl Synonym
- 3-Propoxy-1-propene Synonym
- Allyl propyl ether Synonym
- Propyl allyl ether Synonym
- NSC 158160 Synonym
- Allyl n-propyl ether Synonym
- 1-Prop-2-enoxypropane Synonym
- 3-Propoxy-1-propen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.161 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7670 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.16 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
