(Q63399605)

English

4-Benzoylbutyric acid

chemical compound

5-Oxo-5-phenylvaleric acid

In more languages

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Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

0 references

mass

192.078644244 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₁H₁₂O₃

0 references

canonical SMILES

C1=CC=C(C=C1)C(=O)CCCC(=O)O

0 references

melting point

127.0 degree Celsius

1 reference

stated in

Jean-Claude Bradley Open Melting Point Dataset

Identifiers

InChI

InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

0 references

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

0 references

1 reference

6 April 2021

https://commonchemistry.cas.org/detail?cas_rn=1501-05-9

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

PubChem CID

73914

1 reference

matched by identifier from

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

1 reference

MassBank accession ID

MSBNK-Fac_Eng_Univ_Tokyo-JP011227

0 references

NMRShiftDB structure ID

20201455

1 reference

matched by identifier from

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

DSSTox substance ID

DTXSID50164469

2 references

stated in

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

DSSTOX compound identifier

0 references

0 references

216-113-5

0 references

ECHA Substance Infocard ID

100.014.648

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.014.648

retrieved

29 December 2019

title

4-benzoylbutyric acid (English)

quotation

CAS no.: 1501-05-9 (English)

UNII

595CFD21KA

1 reference

matched by identifier from

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

(Q63399605)

4-Benzoylbutyric acid

Statements

Identifiers

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