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Molecule
3-Methyl-1-Pentyn-3-Ol
CAS: 77-75-8 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-75-8
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
77-75-8
SMILES
C#CC(C)(O)CC
InChI Key
QXLPXWSKPNOQLE-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
Names and Synonyms
- 3-Methyl-1-Pentyn-3-Ol Synonym
- 1-Pentyn-3-ol, 3-methyl- Synonym
- 3-Methyl-1-pentyn-3-ol Synonym
- Allotropal Synonym
- Apridol Synonym
- Atempol Synonym
- 2-Butanol, 2-ethynyl- Synonym
- Dormidin Synonym
- Dormigen Synonym
- Dormiphen Synonym
- Dormison Synonym
- Dormosan Synonym
- 2-Ethynyl-2-butanol Synonym
- Formison Synonym
- Hexofen Synonym
- Imnudorm Synonym
- Meparfynol Synonym
- Methylparafynol Synonym
- 3-Methylpent-1-yn-3-ol Synonym
- Oblivon Synonym
- Pentadorm Synonym
- Pentinol Synonym
- Perlopal Synonym
- Riposon Synonym
- Seral Synonym
- Somnesin Synonym
- Methylpentynol Synonym
- 3-Hydroxy-3-methyl-1-pentyne Synonym
- 3-Methyl-4-pentyn-3-ol Synonym
- 3-Methyl-1-pentyne-3-ol Synonym
- α-Ethyl-α-methylpropargyl alcohol Synonym
- Pentydorm Synonym
- Melpintol Synonym
- Citodorm Synonym
- Sedapercut Synonym
- Ethynylethylmethylcarbinol Synonym
- Olfine P Synonym
- (±)-3-Methylpent-1-yn-3-ol Synonym
- Dormalest Synonym
- Hesofen Synonym
- Atemorin Synonym
- Dorison Synonym
- Dalgol Synonym
- Anti-stress Synonym
- NSC 28797 Synonym
- NSC 975 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 120.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXLPXWSKPNOQLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 3-Methyl-1-pentyn-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 | 0.7806 | RDKit |
| Molar Refractivity | 29.747799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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Quick conversion
MW = 98.14 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
