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Molecule
3-Methyl-1-Penten-4-Yn-3-Ol
CAS: 3230-69-1 · C6H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3230-69-1
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
3230-69-1
SMILES
C#CC(C)(O)C=C
InChI Key
VBATUBQIYXCZPA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
Names and Synonyms
- 3-Methyl-1-Penten-4-Yn-3-Ol Systematic Name
- 1-Penten-4-yn-3-ol, 3-methyl- Synonym
- 3-Methyl-1-penten-4-yn-3-ol Synonym
- Ethynylmethylvinylcarbinol Synonym
- 3-Methyl-4-penten-1-yn-3-ol Synonym
- 2-Vinyl-3-butyn-2-ol Synonym
- NSC 44005 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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9112 g/cm3 @ 20 °C | 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 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 |
| Boiling Point | 65 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 96.13 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
