Back to Search
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 Weight:
174.19599999999997 g/mol
Names and Synonyms:
1,4-Bis(2-Hydroxyethoxy)-2-Butyne
2,2′-(2-Butyne-1,4-diyldioxy)diethanol
1,4-Bis(β-hydroxyethoxy)-2-butyne
1,4-Di(β-hydroxyethoxy)-2-butyne
Butoxyne 497
1,4-Bis(2-hydroxyethoxy)-2-butyne
Ethanol, 2,2′-(2-butynylenedioxy)di-
2-[4-(2-Hydroxyethoxy)but-2-ynoxy]ethanol
2-Butyne-1,4-diol, bis(β-hydroxyethyl) ether
2,2′-[2-Butyne-1,4-diylbis(oxy)]bis[ethanol]
2-Butyne-1,4-diol bis(2-hydroxyethyl ether)
Ferasine
NSC 73709
Ethanol, 2,2′-[2-butyne-1,4-diylbis(oxy)]bis-
Identifiers:
SMILES:
OCCOCC#CCOCCO
InChI:
InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 174.19599999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 174.089208928 g/mol | RDKit |
| Heavy | Heavy Atom Count | 12 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 6 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 58.92 Ų | RDKit |
| Physical Properties | LogP | -0.9924000000000002 | RDKit |
| molecular_mass | 174.20 g/mol | Legacy Database | |
| density | 1.14 g/cm³ | Legacy Database | |
| cas-boiling-point | 71-72 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | OCCOCC#CCOCCO | Legacy Database | |
| cas-density | 1.1415 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IXAWTPMDMPUGLV-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,4-Bis(2-hydroxyethoxy)-2-butyne | Legacy Database | |
| Molar | Molar Refractivity | 43.58560000000002 | RDKit |
