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Molecule
2-Butyne-1,4-Diol, 1,4-Diacetate
CAS: 1573-17-7 · C8H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1573-17-7
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
1573-17-7
SMILES
CC(=O)OCC#CCOC(C)=O
InChI Key
TVIMIQVBDDNCCR-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3
Names and Synonyms
- 2-Butyne-1,4-Diol, 1,4-Diacetate Synonym
- 2-Butyne-1,4-diol, 1,4-diacetate Synonym
- 2-Butyne-1,4-diol, diacetate Synonym
- 1,4-Diacetoxy-2-butyne Synonym
- NSC 76565 Synonym
- 2-Butyne-1,4-diyl diacetate Synonym
- 2-Butyn-1,4-diol diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1223 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC#CCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVIMIQVBDDNCCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.5-30 °C | CAS Common Chemistry |
| Name | 2-Butyne-1,4-diol, 1,4-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.1160000000000001 | RDKit |
| 0.116 | RDKit | |
| Molar Refractivity | 41.042000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.0579088 g/mol | RDKit |
| Boiling Point | 135 °C @ 17 Torr | CAS Common Chemistry |
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 = 170.16 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
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