CID 85143
Basic information
- CAS
925-03-1- Standard SMILES
CCCOC(=O)C=CC(=O)O- InChIKey
AYAUWVRAUCDBFR-UHFFFAOYSA-N- Molecular formula
- C7H10O4
- Average molar mass
- 158.15 g/mol
- Monoisotopic mass
- 158.0579088
Names & identifiers
- Preferred name
- CID 85143
- IUPAC
- 4-oxo-4-propoxybut-2-enoic acid
- English name
- propyl hydrogen maleate
- Molecular formula
- C7H12O5
- Molecular weight
- 176.16718
Names & synonyms
2-Butenedioic acid (2Z)-, monopropyl esterSCHEMBL322230Monopropyl maleatepropyl hydrogen maleateMaleic acid hydrogen 1-propyl ester(Z)-2-Butenedioic acid 1-propyl ester2-Butenedioic acid (2Z)-, 1-propyl esterMonopropyl cis-ethylene-1,2-dicarboxylate(Z)-2-Butenedioic acid hydrogen 1-propyl ester
Database identifiers
- CAS
925-03-1- PubChem CID
- 85143
- DTXSID
DTXSID1061285
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 274.9 · 274.9±23.0 °C(Predicted)
- Density
- 1.1325 g/cm3 · 1.1325 g/cm3
- pka
- 2.58 · 2.58±0.25(Predicted)
- FDA UNII
- 71 KJ1FJG5V · 71KJ1FJG5V
- EPA Substance Registry System
- 2 · 2-Butenedioic acid (2Z)-, monopropyl ester (925-03-1)
- 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
Related reactions
1 records
Compound notes
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