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Molecule
3-Ethyl-1-Pentyn-3-Ol
CAS: 6285-06-9 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6285-06-9
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
6285-06-9
SMILES
C#CC(O)(CC)CC
InChI Key
PUNRPAWKFTXZIW-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
Names and Synonyms
- 3-Ethyl-1-Pentyn-3-Ol Synonym
- 1-Pentyn-3-ol, 3-ethyl- Synonym
- 3-Ethyl-1-pentyn-3-ol Synonym
- 3-Pentanol, 3-ethynyl- Synonym
- Diethylethynylcarbinol Synonym
- 3-Ethyl-1-pentyne-3-ol Synonym
- NSC 5588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8691 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUNRPAWKFTXZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethyl-1-pentyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1707 | RDKit |
| Molar Refractivity | 34.364799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 112.17 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
