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Molecule
1-Ethynylcyclopentanol
CAS: 17356-19-3 · C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17356-19-3
- Molecular Formula
- C7H10O
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
17356-19-3
SMILES
C#CC1(O)CCCC1
InChI Key
LQMDOONLLAJAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2
Names and Synonyms
- 1-Ethynylcyclopentanol Synonym
- Cyclopentanol, 1-ethynyl- Synonym
- 1-Ethynylcyclopentanol Synonym
- 1-Ethynyl-1-cyclopentanol Synonym
- NSC 134047 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.156 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9746 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC1(O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQMDOONLLAJAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1-Ethynylcyclopentanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.9247000000000001 | RDKit |
| 0.9247 | RDKit | |
| Molar Refractivity | 32.25079999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 110.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 110.16 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O.
