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Molecule
1-Ethynylcyclohexanol
CAS: 78-27-3 · C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-27-3
- Molecular Formula
- C8H12O
- Molecular Mass
- 124.18 g/mol
Identifiers
CAS Registry Number
78-27-3
SMILES
C#CC1(O)CCCCC1
InChI Key
QYLFHLNFIHBCPR-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
Names and Synonyms
- 1-Ethynylcyclohexanol Systematic Name
- Cyclohexanol, 1-ethynyl- Synonym
- 1-Ethynylcyclohexanol Synonym
- 1-Ethynyl-1-cyclohexanol Synonym
- (1-Hydroxycyclohexyl)ethyne Synonym
- 1-Ethynyl-1-hydroxycyclohexane Synonym
- Ethynylcyclohexanol Synonym
- 1-Hydroxy-1-ethynylcyclohexane Synonym
- (1-Hydroxycyclohexyl)acetylene Synonym
- NSC 8194 Synonym
- DX 3022 Synonym
- 1-Ethynylcyclohexanal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.18 g/mol | CAS Common Chemistry |
| 124.183 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9809 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC1(O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYLFHLNFIHBCPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | 1-Ethynylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3148 | RDKit |
| Molar Refractivity | 36.8678 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 124.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 124.18 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O.
