Back to Search
Molecule
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
Identifiers
CAS Registry Number
25260-60-0
SMILES
CC(=O)OC/C=CCOC(C)=O
InChI Key
VZUAUHWZIKOMFC-ARJAWSKDSA-N
InChI
InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-
Names and Synonyms
- 2-Butene-1,4-Diol, 1,4-Diacetate, (2Z)- Systematic Name
- 2-Butene-1,4-diol, 1,4-diacetate, (2Z)- Synonym
- 2-Butene-1,4-diol, diacetate, (Z)- Synonym
- 2-Butene-1,4-diol, diacetate, (2Z)- Synonym
- cis-1,4-Diacetoxy-2-butene Synonym
- cis-2-Butene-1,4-diol diacetate Synonym
- (Z)-1,4-Diacetoxybut-2-ene Synonym
- (Z)-4-(Acetyloxy)-2-butenyl acetate Synonym
- (Z)-2-Butene-1,4-diyl diacetate Synonym
- (Z)-1,4-Bis(acetoxy)but-2-ene Synonym
- (Z)-But-2-en-1,4-diyl diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| 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 |
| 0.6688 | RDKit | |
| Molar Refractivity | 42.40600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.073558864 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 18 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
Convert
Quick conversion
MW = 172.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O4.
1,4-Cyclohexanedicarboxylic Acid
CAS 1076-97-7
Hexanoic acid, 2,4-dioxo-, ethyl ester
CAS 13246-52-1
1,2-Cyclohexanedicarboxylic acid
CAS 1687-30-5
1,2-Cyclohexanedicarboxylic acid, (1R,2R)-rel-
CAS 2305-32-0
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-
CAS 32233-40-2
1,3-Cyclohexanedicarboxylic Acid
CAS 3971-31-1
