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Molecule
2,3-Diacetoxybutane
CAS: 1114-92-7 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1114-92-7
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
1114-92-7
SMILES
CC(=O)OC(C)C(C)OC(C)=O
InChI Key
VVSAAKSQXNXBML-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3
Names and Synonyms
- 2,3-Diacetoxybutane Systematic Name
- 2,3-Butanediol, 2,3-diacetate Synonym
- 2,3-Butanediol, diacetate Synonym
- 1,2-Dimethylethylene acetate Synonym
- 2,3-Diacetoxybutane Synonym
- 2,3-Butyleneglycol diacetate Synonym
- 2,3-Butanediyl diacetate 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 | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0244 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)C(OC(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-5(11-7(3)9)6(2)12-8(4)10/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VVSAAKSQXNXBML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.7-25.9 °C | CAS Common Chemistry |
| Name | 2,3-Diacetoxybutane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.8896 | RDKit |
| Molar Refractivity | 42.45600000000002 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 | 82 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 174.20 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
