Basic information
- CAS
866144-54-9- Standard SMILES
CCC(CC)C(CC(=O)O)N1Cc2ccccc2C1=O- InChIKey
ACSPQRZSBZMWMA-UHFFFAOYSA-N- Molecular formula
- C16H21NO3
- Average molar mass
- 275.34 g/mol
- Monoisotopic mass
- 275.15214353
Names & identifiers
- Preferred name
- 4-ethyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid
- IUPAC
- 4-ethyl-3-(3-oxo-1H-isoindol-2-yl)hexanoic acid
- English name
- 4-Ethyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid
- Molecular formula
- C16H21NO3
- Molecular weight
- 275.34
Names & synonyms
866144-54-94-ethyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid4-ethyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid4-ethyl-3-(3-oxo-1H-isoindol-2-yl)hexanoic acidMFCD033058954-ethyl-3-(1-oxoisoindolin-2-yl)hexanoic acidBionet2_001169DTXSID801169172HMS1367F03AKOS0051045089T-00474-ethyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)hexanoicacid
Show more names
2H-Isoindole-2-propanoic acid, β-(1-ethylpropyl)-1,3-dihydro-1-oxo-
I(2)-(1-Ethylpropyl)-1,3-dihydro-1-oxo-2H-isoindole-2-propanoic acid
Database identifiers
- CAS
866144-54-9- PubChem CID
- 4528992
- DTXSID
DTXSID801169172
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 467.8 · 467.8±45.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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