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4-(2-Hydroxypropoxy)-2-Butyn-1-Ol
CAS: 1606-79-7 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1606-79-7
Molecular Formula:
C7H12O3
Molecular Weight:
144.17000000000002 g/mol
Names and Synonyms:
4-(2-Hydroxypropoxy)-2-Butyn-1-Ol
4-(2-Hydroxypropoxy)-2-butyn-1-ol
2-Hydroxypropyl 4-hydroxy-2-butynyl ether
2-Butyn-1-ol, 4-(2-hydroxypropoxy)-
Identifiers:
SMILES:
CC(O)COCC#CCO
InChI:
InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6204999999999998 | RDKit |
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-canonical-smile | OCC#CCOCC(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GFDLMAQAFYECMB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-(2-Hydroxypropoxy)-2-butyn-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.361599999999996 | RDKit |
