Back to Search
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
Names and Synonyms:
3-Methyl-2-Penten-4-Yn-1-Ol
2-Penten-4-yn-1-ol, 3-methyl-
3-Methyl-2-penten-4-yn-1-ol
1-Hydroxy-3-methyl-2-penten-4-yne
5-Hydroxy-3-methylpent-3-en-1-yne
1-Pentol
3-Methyl-2-penten-4-ynol
Identifiers:
SMILES:
C#CC(C)=CCO
InChI:
InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3
Key Properties
Boiling Point
65 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.12899999999998 g/mol | RDKit | |
| 96.057514876 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 | RDKit |
