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Molecule
6,6-Dimethyl-1-Hepten-4-Yn-3-Ol
CAS: 78629-20-6 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78629-20-6
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
78629-20-6
SMILES
C=CC(O)C#CC(C)(C)C
InChI Key
MOWPBNFGGOHZRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3
Names and Synonyms
- 6,6-Dimethyl-1-Hepten-4-Yn-3-Ol Systematic Name
- 1-Hepten-4-yn-3-ol, 6,6-dimethyl- Synonym
- 6,6-Dimethyl-1-hepten-4-yn-3-ol Synonym
- 6,6-Dimethylhept-1-ene-4-yne-3-ol Synonym
- 3-Hydroxy-6,6-dimethylhept-1-ene-4-yne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| Canonical SMILES | OC(C#CC(C)(C)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOWPBNFGGOHZRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,6-Dimethyl-1-hepten-4-yn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5828 | RDKit |
| Molar Refractivity | 43.43480000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
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 = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
