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Molecule
4-(2-Hydroxypropoxy)-2-Butyn-1-Ol
CAS: 1606-79-7 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1606-79-7
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
1606-79-7
SMILES
CC(O)COCC#CCO
InChI Key
GFDLMAQAFYECMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3
Names and Synonyms
- 4-(2-Hydroxypropoxy)-2-Butyn-1-Ol Systematic Name
- 2-Butyn-1-ol, 4-(2-hydroxypropoxy)- Synonym
- 4-(2-Hydroxypropoxy)-2-butyn-1-ol Synonym
- 2-Hydroxypropyl 4-hydroxy-2-butynyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.17000000000002 g/mol | RDKit | |
| Canonical SMILES | OCC#CCOCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFDLMAQAFYECMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Hydroxypropoxy)-2-butyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.6204999999999998 | RDKit |
| -0.6205 | RDKit | |
| Molar Refractivity | 37.361599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 144.078644244 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 = 144.17 g/mol. Edit any field — others recompute live.
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