4-(Decyloxy)benzoic acid
PubChem CID
138527
Structure
Molecular Formula
Synonyms
- 4-(Decyloxy)benzoic acid
- 5519-23-3
- 4-n-Decyloxybenzoic acid
- p-Decyloxybenzoic acid
- 4-decoxybenzoic acid
Molecular Weight
278.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-11
Chemical Structure Depiction
4-decoxybenzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NZNICZRIRMGOFG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H26O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 4-(Decyloxy)benzoic acid
- 5519-23-3
- 4-n-Decyloxybenzoic acid
- p-Decyloxybenzoic acid
- 4-decoxybenzoic acid
- 4-decyloxybenzoic acid
- DTXSID10203686
- 4-(Decyloxy)benzoicAcid
- Benzoic acid, 4-(decyloxy)-
- MFCD00020360
- p-n-decyloxybenzoic acid
- para-decyloxy benzoic acid
- SCHEMBL503960
- DTXCID40126177
- 4-(Decyloxy)benzoic acid, 98%
- STK301824
- AKOS002801482
- NCGC00340153-01
- AS-47902
- CS-0128940
- D4176
- NS00033258
- F16737
- AB01333541-02
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
278.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
6.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
278.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
278.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
245
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)
NIST Number
340768
Library
Main library
Total Peaks
139
m/z Top Peak
138
m/z 2nd Highest
139
m/z 3rd Highest
43
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NZNICZRIRMGOFG-UHFFFAOYSA-N
- 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-(Decyloxy)benzoic acidhttps://commonchemistry.cas.org/detail?cas_rn=5519-23-3
- ChemIDplusp-Decyloxybenzoic acidhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0005519233ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxp-Decyloxybenzoic acidhttps://comptox.epa.gov/dashboard/DTXSID10203686CompTox 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-noticeBenzoic acid, 4-(decyloxy)-https://echa.europa.eu/substance-information/-/substanceinfo/100.112.269
- 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-law4-(Decyloxy)benzoic acidhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBasep-(DECYLOXY)BENZOIC ACIDhttps://spectrabase.com/spectrum/5VvsZC18cLCp-(decyloxy)benzoic acidhttps://spectrabase.com/spectrum/Gpr3PJ3bLUzp-(DECYLOXY)BENZOIC ACIDhttps://spectrabase.com/spectrum/9w4VChuupRI4-(N-DECYLOXY)-BENZOIC-ACIDhttps://spectrabase.com/spectrum/GB9kRGq3IeX4-(Decyloxy)benzoic acidhttps://spectrabase.com/spectrum/AvMVL0axcUF4-(Decyloxy)benzoic acidhttps://spectrabase.com/spectrum/LI55MjXM9ay
- Springer Nature
- SpringerMaterials4-(Decyloxy)benzoic acidhttps://materials.springer.com/substanceprofile/docs/smsid_ywxveptmzxepiozd
- The Cambridge Structural Database
- Wikidatap-Decyloxybenzoic acidhttps://www.wikidata.org/wiki/Q83077108
- PubChem
- 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/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388313956https://pubchem.ncbi.nlm.nih.gov/substance/388313956
CONTENTS