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Molecule
1-Heptyn-3-Ol
CAS: 7383-19-9 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7383-19-9
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
7383-19-9
SMILES
C#CC(O)CCCC
InChI Key
SHSFXAVQBIEYMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3
Names and Synonyms
- 1-Heptyn-3-Ol Synonym
- 1-Heptyn-3-ol Synonym
- Butylethynylcarbinol Synonym
- 3-Hydroxy-1-heptyne Synonym
- (3RS)-1-Heptyn-3-ol Synonym
- (RS)-1-Heptyn-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Canonical SMILES | C#CC(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHSFXAVQBIEYMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Heptyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.1707 | RDKit |
| Molar Refractivity | 34.364799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 60 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
