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Molecule
3,5-Dimethyl-1-Hexyn-3-Ol
CAS: 107-54-0 · C8H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-54-0
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
107-54-0
SMILES
C#CC(C)(O)CC(C)C
InChI Key
NECRQCBKTGZNMH-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
Names and Synonyms
- 3,5-Dimethyl-1-Hexyn-3-Ol Systematic Name
- 1-Hexyn-3-ol, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-1-hexyn-3-ol Synonym
- Surfynol 61 Synonym
- 3,5-Dimethylhexyn-3-ol Synonym
- NSC 978 Synonym
- Surfynol S 61 Synonym
- 3,5-Dimethyl-1-hexyne-3-ol Synonym
- Surfinol 61 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999997 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.859 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CC(O)(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NECRQCBKTGZNMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1-hexyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4167 | RDKit |
| Molar Refractivity | 38.91180000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 126.104465068 g/mol | RDKit |
| Boiling Point | 148 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.20 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
