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Molecule
1,4-Bis(2-Hydroxyethoxy)-2-Butyne
CAS: 1606-85-5 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1606-85-5
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
1606-85-5
SMILES
OCCOCC#CCOCCO
InChI Key
IXAWTPMDMPUGLV-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
Names and Synonyms
- 1,4-Bis(2-Hydroxyethoxy)-2-Butyne Systematic Name
- Ethanol, 2,2′-[2-butyne-1,4-diylbis(oxy)]bis- Synonym
- 2-Butyne-1,4-diol, bis(β-hydroxyethyl) ether Synonym
- 1,4-Bis(2-hydroxyethoxy)-2-butyne Synonym
- NSC 73709 Synonym
- Ferasine Synonym
- 2-Butyne-1,4-diol bis(2-hydroxyethyl ether) Synonym
- Butoxyne 497 Synonym
- 2-[4-(2-Hydroxyethoxy)but-2-ynoxy]ethanol Synonym
- Ethanol, 2,2′-(2-butynylenedioxy)di- Synonym
- 2,2′-[2-Butyne-1,4-diylbis(oxy)]bis[ethanol] Synonym
- 1,4-Bis(β-hydroxyethoxy)-2-butyne Synonym
- 1,4-Di(β-hydroxyethoxy)-2-butyne Synonym
- 2,2′-(2-Butyne-1,4-diyldioxy)diethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.196 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1415 g/cm3 @ 20 °C | 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 |
| -0.9924 | RDKit | |
| Molar Refractivity | 43.58560000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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140
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20
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| 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.
External Resources
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MW = 174.20 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
