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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 Weight:
96.12899999999998 g/mol
Names and Synonyms:
3-Methyl-1-Penten-4-Yn-3-Ol
NSC 44005
2-Vinyl-3-butyn-2-ol
3-Methyl-4-penten-1-yn-3-ol
Ethynylmethylvinylcarbinol
3-Methyl-1-penten-4-yn-3-ol
1-Penten-4-yn-3-ol, 3-methyl-
Identifiers:
SMILES:
C#CC(C)(O)C=C
InChI:
InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.13 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 22 Torr None | Legacy Database |
| cas-canonical-smile | C#CC(O)(C=C)C None | Legacy Database |
| cas-density | 0.9112 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VBATUBQIYXCZPA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1-penten-4-yn-3-ol None | Legacy Database |
| LogP | 0.5566 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.12899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.65379999999999 | RDKit |
