4-Isooctylphenol
Basic information
- CAS
27013-89-4- Standard SMILES
CC(C)CCCCCc1ccc(O)cc1- InChIKey
HVXRCAWUNAOCTA-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Names & identifiers
- Preferred name
- 4-Isooctylphenol
- IUPAC
- 4-(6-methylheptyl)phenol
- English name
- p-isooctylphenol
- Molecular formula
- C14H22O
- Molecular weight
- 206.32388
Names & synonyms
p-Isooctylphenol4-IsooctylphenolPhenol, p-isooctyl-XVT01G7GRGEINECS 248-164-4UNII-XVT01G7GRGDTXSID70181496RefChem:198708DTXCID80103987248-164-4Phenol, 4-isooctyl-27013-89-4
Show more names
PARA-ISOOCTYLPHENOL
4-(6-methylheptyl)phenolSCHEMBL237709SCHEMBL10706086HVXRCAWUNAOCTA-UHFFFAOYSA-NNS00021971
Database identifiers
- CAS
27013-89-4- PubChem CID
- 168643
- DTXSID
DTXSID70181496- UNII
- XVT01G7GRG
- EC Number
- 248-164-4
- Nikkaji
- J3.790.737E
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- FDA UNII
- 1 G7GRG · XVT01G7GRG
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Related reactions
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Compound notes
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