(4-(3-((2-Ethylhexyl)oxy)-2-hydroxypropoxy)-2-hydroxyphenyl) phenyl ketone
Basic information
- CAS
5429-06-1- Standard SMILES
CCCCC(CC)COCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1- InChIKey
YBLOFDISPDJCKP-UHFFFAOYSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Names & identifiers
- Preferred name
- (4-(3-((2-Ethylhexyl)oxy)-2-hydroxypropoxy)-2-hydroxyphenyl) phenyl ketone
- IUPAC
- [4-[3-(2-ethylhexoxy)-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
- English name
- [4-[3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy]-2-hydroxyphenyl] phenyl ketone
- Molecular formula
- C24H32O5
- Molecular weight
- 400.51
Names & synonyms
(4-(3-((2-Ethylhexyl)oxy)-2-hydroxypropoxy)-2-hydroxyphenyl) phenyl ketone97721-70-5EINECS 307-716-5(4-{3-[(2-Ethylhexyl)oxy]-2-hydroxypropoxy}-2-hydroxyphenyl)(phenyl)methanoneDTXSID70276134DTXSID80913689YBLOFDISPDJCKP-UHFFFAOYSA-NNS00065673[4-[3-(2-ethylhexoxy)-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone[4-[3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy]-2-hydroxyphenyl] phenyl ketone[4-[3-[(2-Ethylhexyl)oxy]-2-hydroxypropoxy]-2-hydroxyphenyl]phenylmethanoneMethanone, [4-[3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy]-2-hydroxyphenyl]phenyl-
Database identifiers
- CAS
5429-06-1、97721-70-5- PubChem CID
- 113448
- DTXSID
DTXSID70276134- EC Number
- 307-716-5
- Nikkaji
- J318.136G
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 13
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 449
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
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Compound notes
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