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Molecule
2-(5-Hexen-1-Yl)Oxirane
CAS: 19600-63-6 · C8H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19600-63-6
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
19600-63-6
SMILES
C=CCCCCC1CO1
InChI Key
UKTHULMXFLCNAV-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2
Names and Synonyms
- 2-(5-Hexen-1-Yl)Oxirane Systematic Name
- Oxirane, 2-(5-hexen-1-yl)- Synonym
- 1-Octene, 7,8-epoxy- Synonym
- Oxirane, 5-hexenyl- Synonym
- 2-(5-Hexen-1-yl)oxirane Synonym
- 7,8-Epoxy-1-octene Synonym
- 1,2-Epoxy-7-octene Synonym
- 5-Hexenyloxirane Synonym
- (±)-1,2-Epoxyoct-7-ene Synonym
- (±)-5-Hexenyloxirane Synonym
- ω-Hexenyl oxirane Synonym
- (5-Hexen-1-yl)oxirane Synonym
- 2-Hex-5-enyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999998 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| Canonical SMILES | O1CC1CCCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UKTHULMXFLCNAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(5-Hexen-1-yl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.1315999999999997 | RDKit |
| 2.1316 | RDKit | |
| Molar Refractivity | 38.405 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 126.104465068 g/mol | RDKit |
| Boiling Point | 65 °C @ 10 Torr | CAS Common Chemistry |
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
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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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
