(4-((3,4-Dimethylhexyl)oxy)-2-hydroxyphenyl) phenyl ketone
PubChem CID
106901
Structure
Molecular Formula
Synonyms
- 67845-98-1
- Methanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-
- Methanone, (4-((3,4-dimethylhexyl)oxy)-2-hydroxyphenyl)phenyl-
- (4-((3,4-Dimethylhexyl)oxy)-2-hydroxyphenyl) phenyl ketone
- EINECS 267-348-5
Molecular Weight
326.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2024-12-28
Chemical Structure Depiction
[4-(3,4-dimethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C21H26O3/c1-4-15(2)16(3)12-13-24-18-10-11-19(20(22)14-18)21(23)17-8-6-5-7-9-17/h5-11,14-16,22H,4,12-13H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
VJDDEOYUJPSXDO-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCC(C)C(C)CCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C21H26O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 67845-98-1
- Methanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-
- Methanone, (4-((3,4-dimethylhexyl)oxy)-2-hydroxyphenyl)phenyl-
- (4-((3,4-Dimethylhexyl)oxy)-2-hydroxyphenyl) phenyl ketone
- EINECS 267-348-5
- DTXSID70886954
- VJDDEOYUJPSXDO-UHFFFAOYSA-N
- [4-[(3,4-Dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl ketone
- NS00055647
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
326.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
326.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
326.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
375
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Methanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-: INACTIVE
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/[4-[(3,4-Dimethylhexyl)oxy]-2-hydroxyphenyl]phenylmethanonehttps://commonchemistry.cas.org/detail?cas_rn=67845-98-1
- ChemIDplusMethanone, (4-((3,4-dimethylhexyl)oxy)-2-hydroxyphenyl)phenyl-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0067845981ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCAMethanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxMethanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-https://comptox.epa.gov/dashboard/DTXSID70886954CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice[4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl] phenyl ketonehttps://echa.europa.eu/substance-information/-/substanceinfo/100.061.206
- Japan Chemical Substance Dictionary (Nikkaji)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataMethanone, [4-[(3,4-dimethylhexyl)oxy]-2-hydroxyphenyl]phenyl-https://www.wikidata.org/wiki/Q82865935
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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