Homocitrate lactone
Basic information
- CAS
91912-46-8- Standard SMILES
O=C(O)OC(=O)CC1CCC(=O)O1- InChIKey
ZLAAIVBHMNPPEF-UHFFFAOYSA-N- Molecular formula
- C7H8O6
- Average molar mass
- 188.13 g/mol
- Monoisotopic mass
- 188.03208797
Names & identifiers
- Preferred name
- Homocitrate lactone
- IUPAC
- carboxy 2-(5-oxooxolan-2-yl)acetate
- English name
- Homocitric acid-gamma-lactone
- Molecular formula
- C7H8O6
- Molecular weight
- 188.13
Names & synonyms
Homocitrate lactoneRefChem:14671291912-46-82-Furanacetic acid, 2-carboxytetrahydro-5-oxo-carboxy 2-(5-oxooxolan-2-yl)acetateDTXSID90919455LS-13276(5-Oxooxolan-2-yl)acetyl hydrogen carbonate2-(Carboxymethyl)Homocitric acid-gamma-lactone2-carboxytetrahydro-5-oxo-2-Furanaceticacid2-(Carboxymethyl)-5-oxotetrahydrofuran-2-carboxylic acid
Database identifiers
- CAS
91912-46-8- PubChem CID
- 3045351
- DTXSID
DTXSID90919455
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 166 · 166-168 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 557.1 · 557.1±35.0 °C(Predicted)
- Density
- 1.579 · 1.579±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.78 · 2.78±0.20(Predicted)
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Compound notes
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