Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
PubChem CID
87247
Structure
Molecular Formula
Synonyms
- 4-Methylumbelliferyl butyrate
- 17695-46-4
- Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
- 4-Methylcoumarin-7-yl butyrate
- 4-Methyl-2-oxo-2H-chromen-7-yl butyrate
Molecular Weight
246.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Description
4-methylumbelliferyl butyate is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It is functionally related to a 4-methylumbelliferone.
Chemical Structure Depiction
(4-methyl-2-oxochromen-7-yl) butanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WKPUJZVCZXWKCK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H14O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 4-methylumbelliferone butanoate
- 4-methylumbelliferyl butyrate
- 4-MUB
- 4-Methylumbelliferyl butyrate
- 17695-46-4
- Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
- 4-Methylcoumarin-7-yl butyrate
- 4-Methyl-2-oxo-2H-chromen-7-yl butyrate
- Butyryl 4-methylumbelliferone
- (4-methyl-2-oxochromen-7-yl) butanoate
- 4-Methylumbelliferone butyrate
- Butyric acid, ester with 7-hydroxy-4-methylcoumarin
- THY0NZ2Z72
- 4-Methyl-2-oxo-2H-1-benzopyran-7-yl butyrate
- NSC688808
- NSC-152103
- NSC-688808
- 4-methyl-2-oxo-2H-chromen-7-yl butanoate
- 4-METHYLUMBELLIFERYLBUTYRATE
- EINECS 241-694-7
- MFCD00038087
- NSC 152103
- UNII-THY0NZ2Z72
- 4-methylumbelliferyl butyate
- TimTec1_005087
- Oprea1_700096
- 4-methylumbelliferyl butanoate
- MLS000699332
- SCHEMBL145934
- 4-methylumbelliferone butanoate
- CHEMBL1601816
- DTXSID0066246
- CHEBI:91120
- WKPUJZVCZXWKCK-UHFFFAOYSA-N
- HMS1548H05
- HMS2558H03
- NSC152103
- AKOS003028075
- NCGC00247167-01
- AS-70118
- DA-49735
- SMR000225095
- (4-methyl-2-oxo-chromen-7-yl) butanoate
- HY-135036
- CS-0109112
- NS00025826
- D97347
- M-5520
- 4-methyl-2-oxo-2H-1-benzopyran-7-yl butanoate
- COUMARIN, 7-HYDROXY-4-METHYL-, BUTYRATE
- EN300-1708805
- AE-848/30701048
- J-100195
- Q27163062
- 7-(propylcarbonyl)oxy-4-methyl-2H-1-benzopyran-2-one
- BUTYRIC ACID 4-METHYL-2-OXO-2H-CHROMEN-7-YL ESTER
- 4-Methylumbelliferyl butyrate, suitable for fluorescence, >=95% (HPCE)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
246.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
246.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
372
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)
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.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
EPA TSCA Commercial Activity Status
Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester: ACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WKPUJZVCZXWKCK-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-Methylumbelliferone butyratehttps://commonchemistry.cas.org/detail?cas_rn=17695-46-4
- ChemIDplus4-Methylumbelliferyl butyratehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0017695464ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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 Chemicals under the TSCAButanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxButanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl esterhttps://comptox.epa.gov/dashboard/DTXSID0066246CompTox 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-notice4-methyl-2-oxo-2H-1-benzopyran-7-yl butyratehttps://echa.europa.eu/substance-information/-/substanceinfo/100.037.888
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingBUTYRYL 4-METHYLUMBELLIFERONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/THY0NZ2Z72
- ChEBI4-methylumbelliferyl butyatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91120
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase7-HYDROXY-4-METHYLCOUMARIN, BUTYRATEhttps://spectrabase.com/spectrum/J67mH5ECBA07-BUTANOYLOXY-4-METHYL-2H-1-BENZOPYRAN-2-ONEhttps://spectrabase.com/spectrum/JCfnAQHt2gB7-HYDROXY-4-METHYLCOUMARIN, BUTYRATEhttps://spectrabase.com/spectrum/FAY0wJ3zdWu7-hydroxy-4-methylcoumarin, butyratehttps://spectrabase.com/spectrum/DwoGLqzkCWNUMBELLIFERONE, 4-METHYL-, BUTYRATEhttps://spectrabase.com/spectrum/EcH7lqRyKke
- Springer Nature
- Wikidata4-methylumbelliferyl butyratehttps://www.wikidata.org/wiki/Q27163062
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-methylumbelliferyl butyratehttps://www.ncbi.nlm.nih.gov/mesh/67056366
- 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/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403640948https://pubchem.ncbi.nlm.nih.gov/substance/403640948
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