Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
SMILES O=C(c1ccc(cc1)C)CCCC(=O)O
InChI Key MCWLCBLXRSXGTF-UHFFFAOYSA-N
Molecular Formula C12H14O3
Exact Mass 206.238 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MCWLCBLXRSXGTF-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/MCWLCBLXRSXGTF-UHFFFAOYSA-N/IR
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:36:09.721504
MetadataModified 2024-09-07T12:50:34.861395
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
70032 PubChem
MCULE-9806598322 Mcule
DTXSID90232257 EPA CompTox Dashboard
ZINC000001845633 ZINC
SCHEMBL2743310 SureChEMBL
1885120 eMolecules
16878468 PubChem: Thomson Pharma
833-85-2 ACToR
J195.103C Nikkaji
MolPort-000-157-422 MolPort
The data in this table is sourced from UniChem at EBI.