Ethyl 2-phenoxybutanoate
PubChem CID
15380339
Structure
Molecular Formula
Synonyms
- 56149-37-2
- Ethyl 2-phenoxybutanoate
- 2-Phenoxybutyric acid ethyl ester
- Butanoic acid, 2-phenoxy-, ethyl ester
- Ethyl 2-phenoxybutyrate
Molecular Weight
208.25 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-02-09
- Modify:2024-12-07
Chemical Structure Depiction
ethyl 2-phenoxybutanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C12H16O3/c1-3-11(12(13)14-4-2)15-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
IHASFDBVENKSHI-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(C(=O)OCC)OC1=CC=CC=C1
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C12H16O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
56149-37-2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
208.25 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
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
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
208.109944368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
208.109944368 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
185
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
1
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)
Standard non-polar
1392
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IHASFDBVENKSHI-UHFFFAOYSA-N
- EPA DSSToxEthyl 2-phenoxybutanoatehttps://comptox.epa.gov/dashboard/DTXSID70572204
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawEthyl 2-phenoxybutyratehttp://www.nist.gov/srd/nist1a.cfm
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataEthyl 2-phenoxybutanoatehttps://www.wikidata.org/wiki/Q82460488
- PubChem
- PATENTSCOPE (WIPO)SID 388382304https://pubchem.ncbi.nlm.nih.gov/substance/388382304
CONTENTS