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Molecule
3-Octyn-1-Ol
CAS: 14916-80-4 · C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14916-80-4
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
14916-80-4
SMILES
CCCCC#CCCO
InChI Key
LRZGRGVRZSDRTK-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3
Names and Synonyms
- 3-Octyn-1-Ol Systematic Name
- 3-Octyn-1-ol Synonym
- NSC 67251 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 | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8765 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRZGRGVRZSDRTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Octyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5624 | RDKit |
| Molar Refractivity | 39.003800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 126.104465068 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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Quick conversion
MW = 126.20 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
