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2-Butene-1,4-Diol, 1,4-Diacetate, (2Z)-
CAS: 25260-60-0 | C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25260-60-0
Molecular Formula:
C8H12O4
Molecular Mass:
172.18 g/mol
Names and Synonyms:
2-Butene-1,4-Diol, 1,4-Diacetate, (2Z)-
2-Butene-1,4-diol, 1,4-diacetate, (2Z)-
2-Butene-1,4-diol, diacetate, (Z)-
2-Butene-1,4-diol, diacetate, (2Z)-
cis-1,4-Diacetoxy-2-butene
cis-2-Butene-1,4-diol diacetate
(Z)-1,4-Diacetoxybut-2-ene
(Z)-4-(Acetyloxy)-2-butenyl acetate
(Z)-2-Butene-1,4-diyl diacetate
(Z)-1,4-Bis(acetoxy)but-2-ene
(Z)-But-2-en-1,4-diyl diacetate
Identifiers:
SMILES:
CC(=O)OC/C=CCOC(C)=O
InChI:
InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-
Key Properties
Boiling Point
120-121 °C @ Press: 18 Torr
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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4
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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 |
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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 | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| 172.073558864 g/mol | RDKit | |
| Boiling Point | 120-121 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=VZUAUHWZIKOMFC-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | 2-Butene-1,4-diol, 1,4-diacetate, (2Z)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.6688000000000001 | RDKit |
| Molar Refractivity | 42.40600000000002 | RDKit |
