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1,4-Bis(2-Hydroxyethoxy)-2-Butyne
CAS: 1606-85-5 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1606-85-5
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1,4-Bis(2-Hydroxyethoxy)-2-Butyne
Ethanol, 2,2′-[2-butyne-1,4-diylbis(oxy)]bis-
2-Butyne-1,4-diol, bis(β-hydroxyethyl) ether
1,4-Bis(2-hydroxyethoxy)-2-butyne
NSC 73709
Ferasine
2-Butyne-1,4-diol bis(2-hydroxyethyl ether)
Butoxyne 497
2-[4-(2-Hydroxyethoxy)but-2-ynoxy]ethanol
Ethanol, 2,2′-(2-butynylenedioxy)di-
2,2′-[2-Butyne-1,4-diylbis(oxy)]bis[ethanol]
1,4-Bis(β-hydroxyethoxy)-2-butyne
1,4-Di(β-hydroxyethoxy)-2-butyne
2,2′-(2-Butyne-1,4-diyldioxy)diethanol
Identifiers:
SMILES:
OCCOCC#CCOCCO
InChI:
InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
Key Properties
Boiling Point
71-72 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1415 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 71-72 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCOCC#CCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IXAWTPMDMPUGLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Bis(2-hydroxyethoxy)-2-butyne | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | -0.9924000000000002 | RDKit |
| Molar Refractivity | 43.58560000000002 | RDKit |
