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Molecule
(2Z)-3-Methyl-2-Penten-4-Yn-1-Ol
CAS: 6153-05-5 · C6H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6153-05-5
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
6153-05-5
SMILES
C#C/C(C)=CCO
InChI Key
ZSJHASYJQIRSLE-XQRVVYSFSA-N
InChI
InChI=1S/C6H8O/c1-3-6(2)4-5-7/h1,4,7H,5H2,2H3/b6-4-
Names and Synonyms
- (2Z)-3-Methyl-2-Penten-4-Yn-1-Ol Common Name
- 2-Penten-4-yn-1-ol, 3-methyl-, (2Z)- Synonym
- 2-Penten-4-yn-1-ol, 3-methyl-, (Z)- Synonym
- (2Z)-3-Methyl-2-penten-4-yn-1-ol Synonym
- Z-3-Methyl-2-penten-4-yn-1-ol Synonym
- cis-3-Methyl-2-penten-4-yn-1-ol Synonym
- (Z)-3-Methylpent-2-en-4-yn-1-ol Synonym
- cis-3-Methyl-2-pentene-4-yn-1-ol 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 | |
| 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/b6-4- | CAS Common Chemistry |
| InChI Key | InChIKey=ZSJHASYJQIRSLE-XQRVVYSFSA-N | CAS Common Chemistry |
| Name | (2Z)-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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
