Basic information
- CAS
771-12-0- Standard SMILES
O=C(O)C(=O)C1CCCCC1=O- InChIKey
MYSYQFMSWWNJHG-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- 2-Oxo-2-(2-oxocyclohexyl)acetic acid
- IUPAC
- 2-oxo-2-(2-oxocyclohexyl)acetic acid
- English name
- 2-dioxocyclohexaneacetic acid
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
2-oxo-2-(2-oxocyclohexyl)acetic acid771-12-02-Dioxocyclohexaneacetic acidoxo(2-oxocyclohexyl)acetic acidEINECS 212-229-52-oxocyclohexylglyoxylic acidSCHEMBL10967147DTXSID30998360MYSYQFMSWWNJHG-UHFFFAOYSA-NNS000417702-(2-Oxocyclohexyl)glyoxylic acidCyclohexaneacetic acid, α,2-dioxo-
Database identifiers
- CAS
771-12-0- PubChem CID
- 102487
- DTXSID
DTXSID30998360- EC Number
- 212-229-5
- Nikkaji
- J193.154G
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 126 °C · 126 °C
- Boiling point
- 316.115 · 316.115±31.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.162 · 2.162±0.54(predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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