Basic information
- CAS
35490-05-2- Standard SMILES
CCOC(=O)C(CCC(C)=O)C(C)=O- InChIKey
FSXQBIOXTYIIDI-UHFFFAOYSA-N- Molecular formula
- C10H16O4
- Average molar mass
- 200.23 g/mol
- Monoisotopic mass
- 200.10485899
Names & identifiers
- Preferred name
- Hexanoic acid, 2-acetyl-5-oxo-, ethyl ester
- IUPAC
- ethyl 2-acetyl-5-oxohexanoate
- English name
- 2-Acetyl-5-oxo-hexanoic acid ethyl ester
- Molecular formula
- C10H16O4
- Molecular weight
- 200.23
Names & synonyms
35490-05-2Hexanoic acid, 2-acetyl-5-oxo-, ethyl esterRefChem:1086602ethyl 2-acetyl-5-oxohexanoate2-ACETYL-5-OXO-HEXANOIC ACID ETHYL ESTERSCHEMBL3762538DTXSID00956896AKOS015965796
Database identifiers
- CAS
35490-05-2- PubChem CID
- 142014
- DTXSID
DTXSID00956896- Nikkaji
- J663.228I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 101 · 101-102 °C(Press: 1 Torr)
- Density
- 1.044 · 1.044±0.06 g/cm3(Predicted)
- pka
- 11.31 · 11.31±0.59(Predicted)
Chemistry & industry
Suppliers6 total
APAC Pharmaceutical, LLC[email protected]
Carbone Scientific CO., LTD[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
CHEMPACIFIC[email protected]
SIGMAALDRICH—
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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