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Molecule
3-Ethyl-1-Heptyn-3-Ol
CAS: 5396-61-2 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5396-61-2
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
5396-61-2
SMILES
C#CC(O)(CC)CCCC
InChI Key
TXCLTIFWSNGTIK-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3
Names and Synonyms
- 3-Ethyl-1-Heptyn-3-Ol Synonym
- 1-Heptyn-3-ol, 3-ethyl- Synonym
- 3-Ethyl-1-heptyn-3-ol Synonym
- NSC 4328 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Canonical SMILES | C#CC(O)(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXCLTIFWSNGTIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethyl-1-heptyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9509 | RDKit |
| Molar Refractivity | 43.59880000000002 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 |
| Boiling Point | 87-94 °C @ 30 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 = 140.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
