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Molecule
1,1′-(2-Butene-1,4-Diyl) Dibutanoate
CAS: 1572-84-5 · C12H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1572-84-5
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
1572-84-5
SMILES
CCCC(=O)OCC=CCOC(=O)CCC
InChI Key
OGJKSGMVEHGEKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h5-6H,3-4,7-10H2,1-2H3
Names and Synonyms
- 1,1′-(2-Butene-1,4-Diyl) Dibutanoate Synonym
- Butanoic acid, 1,1′-(2-butene-1,4-diyl) ester Synonym
- Butanoic acid, 2-butene-1,4-diyl ester Synonym
- Butyric acid, 2-butenylene ester Synonym
- 1,1′-(2-Butene-1,4-diyl) dibutanoate Synonym
- 2-Butene-1,4-diol dibutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999993 g/mol | RDKit | |
| 228.288 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CCOC(=O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h5-6H,3-4,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGJKSGMVEHGEKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(2-Butene-1,4-diyl) dibutanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 2.2291999999999996 | RDKit |
| 2.2292 | RDKit | |
| Molar Refractivity | 60.87400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
| Boiling Point | 158-159 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 228.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
