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6,6-Dimethyl-1-Hepten-4-Yn-3-Ol
CAS: 78629-20-6 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78629-20-6
Molecular Formula:
C9H14O
Molecular Weight:
138.20999999999998 g/mol
Names and Synonyms:
6,6-Dimethyl-1-Hepten-4-Yn-3-Ol
3-Hydroxy-6,6-dimethylhept-1-ene-4-yne
6,6-Dimethylhept-1-ene-4-yne-3-ol
6,6-Dimethyl-1-hepten-4-yn-3-ol
1-Hepten-4-yn-3-ol, 6,6-dimethyl-
Identifiers:
SMILES:
C=CC(O)C#CC(C)(C)C
InChI:
InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.21 g/mol | Legacy Database |
| cas-canonical-smile | OC(C#CC(C)(C)C)C=C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MOWPBNFGGOHZRW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6,6-Dimethyl-1-hepten-4-yn-3-ol None | Legacy Database |
| LogP | 1.5828 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.43480000000002 | RDKit |
