4-(2,4-Dimethoxyphenyl)-4-oxobutanoic acid
Basic information
- CAS
14617-06-2- Standard SMILES
COc1ccc(C(=O)CCC(=O)O)c(OC)c1- InChIKey
NRTGCJCRCNCNNC-UHFFFAOYSA-N- Molecular formula
- C12H14O5
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.08412354
Names & identifiers
- Preferred name
- 4-(2,4-Dimethoxyphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(2,4-dimethoxyphenyl)-4-oxobutanoic acid
- English name
- 4-(2,4-dimethoxyphenyl)-4-oxo-butanoic acid
- Molecular formula
- C12H14O5
- Molecular weight
- 238.24
Names & synonyms
14617-06-24-(2,4-dimethoxyphenyl)-4-oxobutanoic acid4-(2,4-Dimethoxy-phenyl)-4-oxo-butyric acidMFCD010980104-(2,4-dimethoxyphenyl)-4-oxo-butanoic acidBenzenebutanoic acid, 2,4-dimethoxy-gamma-oxo-4-(2,4-dimethoxyphenyl)-4-oxobutyric acidNSC42472Benzenebutanoic acid,2,4-dimethoxy-g-oxo-SCHEMBL8475479DTXSID10285609NRTGCJCRCNCNNC-UHFFFAOYSA-N
Show more names
2,4-Dimethoxy-γ-oxobenzenebutanoic acid2,4-Dimethoxy-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 2,4-dimethoxy-γ-oxo-Benzenebutanoic acid, 2,4-dimethoxy-γ-oxo-
HMS1698G04NSC-42472SBB011772STK256863AKOS0001000663-(2,4-Dimethoxybenzoyl)-propionic acidNS-03265ST089995
Database identifiers
- CAS
14617-06-2- PubChem CID
- 238196
- DTXSID
DTXSID10285609- Nikkaji
- J1.058.666F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Melting point
- 148 °C · 148 °C
- Boiling point
- 452.3 · 452.3±35.0 °C(Predicted)
- Density
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- pka
- 4.46 · 4.46±0.17(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Related reactions
2 records
Compound notes
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