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Molecule
Cis-3-Octen-1-Ol
CAS: 20125-84-2 · C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20125-84-2
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.21 g/mol
Identifiers
CAS Registry Number
20125-84-2
SMILES
CCCC/C=CCCO
InChI Key
YDXQPTHHAPCTPP-WAYWQWQTSA-N
InChI
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-
Names and Synonyms
- Cis-3-Octen-1-Ol Common Name
- 3-Octen-1-ol, (3Z)- Synonym
- 3-Octen-1-ol, (Z)- Synonym
- (3Z)-3-Octen-1-ol Synonym
- (Z)-3-Octen-1-ol Synonym
- cis-3-Octen-1-ol Synonym
- cis-3-Octene-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.21 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Canonical SMILES | OCCC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=YDXQPTHHAPCTPP-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Octen-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1152 | RDKit |
| Molar Refractivity | 40.3678 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
| Boiling Point | 95-96 °C @ 15 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
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 = 128.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
