Back to Search
Molecule
3-Methyl-2-Penten-4-Yn-1-Ol
CAS: 105-29-3 · C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-29-3
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
105-29-3
SMILES
C#CC(C)=CCO
InChI Key
ZSJHASYJQIRSLE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3
Names and Synonyms
- 3-Methyl-2-Penten-4-Yn-1-Ol Systematic Name
- 2-Penten-4-yn-1-ol, 3-methyl- Synonym
- 3-Methyl-2-penten-4-yn-1-ol Synonym
- 1-Hydroxy-3-methyl-2-penten-4-yne Synonym
- 5-Hydroxy-3-methylpent-3-en-1-yne Synonym
- 1-Pentol Synonym
- 3-Methyl-2-penten-4-ynol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.12899999999998 g/mol | RDKit | |
| 96.129 g/mol | RDKit | |
| Boiling Point | 65 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(=CCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSJHASYJQIRSLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-penten-4-yn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.5582 | RDKit |
| Molar Refractivity | 29.675799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 96.057514876 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
Convert
Quick conversion
MW = 96.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
