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Molecule
3,6-Dimethyl-1-Heptyn-3-Ol
CAS: 19549-98-5 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19549-98-5
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
19549-98-5
SMILES
C#CC(C)(O)CCC(C)C
InChI Key
COWFALGRNJAHKW-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
Names and Synonyms
- 3,6-Dimethyl-1-Heptyn-3-Ol Systematic Name
- 1-Heptyn-3-ol, 3,6-dimethyl- Synonym
- 3,6-Dimethyl-1-heptyn-3-ol Synonym
- Surfynol 72 Synonym
- NSC 15980 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.22599999999997 g/mol | RDKit | |
| 140.226 g/mol | RDKit | |
| Canonical SMILES | C#CC(O)(C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COWFALGRNJAHKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Dimethyl-1-heptyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8068 | RDKit |
| Molar Refractivity | 43.52880000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 140.120115132 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 = 140.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
