2-[4-(3-Oxobutyl)phenoxy]ethyl acetate
PubChem CID
236692
Structure
Molecular Formula
Synonyms
- 92864-95-4
- 2-[4-(3-oxobutyl)phenoxy]ethyl acetate
- NSC39443
- DTXSID10918920
- NSC-39443
Molecular Weight
250.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
2-[4-(3-oxobutyl)phenoxy]ethyl acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C14H18O4/c1-11(15)3-4-13-5-7-14(8-6-13)18-10-9-17-12(2)16/h5-8H,3-4,9-10H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OISLPKPRUREZGH-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)CCC1=CC=C(C=C1)OCCOC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H18O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
92864-95-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
250.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
250.12050905 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
250.12050905 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
267
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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 2019.01.04)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSTox2-[4-(3-Oxobutyl)phenoxy]ethyl acetatehttps://comptox.epa.gov/dashboard/DTXSID10918920
- Wikidata2-[4-(3-Oxobutyl)phenoxy]ethyl acetatehttps://www.wikidata.org/wiki/Q82891268
- PubChem
CONTENTS