Basic information
- CAS
91121-67-4- Standard SMILES
CC(C)Oc1ccc(C(=O)CCC(=O)O)cc1- InChIKey
BUNKQFMIQRZJSY-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Names & identifiers
- Preferred name
- 4-Oxo-4-(4-isopropoxyphenyl)butyric acid
- IUPAC
- 4-oxo-4-(4-propan-2-yloxyphenyl)butanoic acid
- English name
- 4-OXO-4-(4-ISOPROPOXYPHENYL)BUTYRIC ACID
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
4-OXO-4-(4-ISOPROPOXYPHENYL)BUTYRIC ACID91121-67-44-oxo-4-(4-propan-2-yloxyphenyl)butanoic AcidMFCD022609914-oxo-4-[4-(propan-2-yloxy)phenyl]butanoic acidButanoic acid, 4-oxo-4-(4-propan-2-yloxyphenyl)-DTXSID30238415AKOS0092465304-OXO-4-(4-ISOPROPOXYPHENYL)BUTYRICACIDF2073924-Oxo-4-{4-[(propan-2-yl)oxy]phenyl}butanoic acid4-oxidanylidene-4-(4-propan-2-yloxyphenyl)butanoic acid
Show more names
UKRORGSYN-BB BBV-2280544-(4-ISO-PROPOXYPHENYL)-4-OXOBUTYRIC ACID4-(1-Methylethoxy)-γ-oxobenzenebutanoic acid4-(1-Methylethoxy)-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 4-(1-methylethoxy)-γ-oxo-
Database identifiers
- CAS
91121-67-4- PubChem CID
- 185072
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 265
Experimental & physicochemical properties
LogP2.18
Physicochemical properties
- Melting point
- 112 °C · 112 °C(Solv: hexane (110-54-3); benzene (71-43-2))
- Boiling point
- 427.8 · 427.8±25.0 °C(Predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- pka
- 4 · 4+-.0.17(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
Upstream & downstream products
Upstream raw materials
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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