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3-Methyl-1-Penten-4-Yn-3-Ol
CAS: 3230-69-1 | C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3230-69-1
Molecular Formula:
C6H8O
Molecular Mass:
96.13 g/mol
Names and Synonyms:
3-Methyl-1-Penten-4-Yn-3-Ol
1-Penten-4-yn-3-ol, 3-methyl-
3-Methyl-1-penten-4-yn-3-ol
Ethynylmethylvinylcarbinol
3-Methyl-4-penten-1-yn-3-ol
2-Vinyl-3-butyn-2-ol
NSC 44005
Identifiers:
SMILES:
C#CC(C)(O)C=C
InChI:
InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
Key Properties
Boiling Point
65 °C @ Press: 22 Torr
CAS Common Chemistry
Density
0.91 g/cm³
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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9112 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 65 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBATUBQIYXCZPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-penten-4-yn-3-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 | 0.5566 | RDKit |
| Molar Refractivity | 29.65379999999999 | RDKit |
