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1-Heptyn-3-Ol
CAS: 7383-19-9 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7383-19-9
Molecular Formula:
C7H12O
Molecular Mass:
112.17 g/mol
Names and Synonyms:
1-Heptyn-3-Ol
1-Heptyn-3-ol
Butylethynylcarbinol
3-Hydroxy-1-heptyne
(3RS)-1-Heptyn-3-ol
(RS)-1-Heptyn-3-ol
Identifiers:
SMILES:
C#CC(O)CCCC
InChI:
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3
Key Properties
Boiling Point
60 °C @ Press: 5 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17200000000001 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Boiling Point | 60 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 | RDKit |
