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3-Methyl-1-Pentyn-3-Ol
CAS: 77-75-8 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-75-8
Molecular Formula:
C6H10O
Molecular Mass:
98.14 g/mol
Names and Synonyms:
3-Methyl-1-Pentyn-3-Ol
1-Pentyn-3-ol, 3-methyl-
3-Methyl-1-pentyn-3-ol
Allotropal
Apridol
Atempol
2-Butanol, 2-ethynyl-
Dormidin
Dormigen
Dormiphen
Dormison
Dormosan
2-Ethynyl-2-butanol
Formison
Hexofen
Imnudorm
Meparfynol
Methylparafynol
3-Methylpent-1-yn-3-ol
Oblivon
Pentadorm
Pentinol
Perlopal
Riposon
Seral
Somnesin
Methylpentynol
3-Hydroxy-3-methyl-1-pentyne
3-Methyl-4-pentyn-3-ol
3-Methyl-1-pentyne-3-ol
α-Ethyl-α-methylpropargyl alcohol
Pentydorm
Melpintol
Citodorm
Sedapercut
Ethynylethylmethylcarbinol
Olfine P
(±)-3-Methylpent-1-yn-3-ol
Dormalest
Hesofen
Atemorin
Dorison
Dalgol
Anti-stress
NSC 28797
NSC 975
Identifiers:
SMILES:
C#CC(C)(O)CC
InChI:
InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
Key Properties
Boiling Point
120.5 °C
CAS Common Chemistry
Melting Point
30.5 °C
CAS Common Chemistry
Density
0.87 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 | 98.14 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ Temp: 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 | RDKit |
