2-Butenedioic acid (2E)-, butyl 2-hydroxyethyl ester
Basic information
- CAS
3207-09-8- Standard SMILES
CCCCOC(=O)C=CC(=O)OCCO- InChIKey
PUDIPIBJWKQFNR-UHFFFAOYSA-N- Molecular formula
- C10H16O5
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.09977361
Names & identifiers
- Preferred name
- 2-Butenedioic acid (2E)-, butyl 2-hydroxyethyl ester
- IUPAC
- 1-O-butyl 4-O-(2-hydroxyethyl) but-2-enedioate
- English name
- butyl hydroxyethyl fumarate
- Molecular formula
- C10H16O5
- Molecular weight
- 216.23
Names & synonyms
2-Butenedioic acid (2E)-, butyl 2-hydroxyethyl ester1-O-butyl 4-O-(2-hydroxyethyl) but-2-enedioateSCHEMBL987232Einecs 221-711-4butyl hydroxyethyl fumaratebutyl (2-hydroxyethyl) fumarate2-Butenedioic acid (E)-, 2-hydroxyethyl butyl ester(E)-2-Butenedioic acid 1-butyl 4-(2-hydroxyethyl) ester2-Butenedioic acid (2E)-, 1-butyl 4-(2-hydroxyethyl) ester
Database identifiers
- CAS
3207-09-8- PubChem CID
- 76672
- DTXSID
DTXSID7062904
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 327.9 · 327.9±22.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- 13.79 · 13.79±0.10(Predicted)
- EPA Substance Registry System
- 2 · 2-Butenedioic acid (2E)-, butyl 2-hydroxyethyl ester (3207-09-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
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Related reactions
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Compound notes
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