Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1
SMILES CC(=O)OC[C@H]1OC(OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI Key LPTITAGPBXDDGR-IWQYDBTJSA-N
Molecular Formula C16H22O11
Exact Mass 390.339 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LPTITAGPBXDDGR-IWQYDBTJSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/LPTITAGPBXDDGR-IWQYDBTJSA-N/IR
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • [(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL313806 SureChEMBL
    15300409 PubChem: Thomson Pharma
    10293747 PubChem
    DTXSID70232114 EPA CompTox Dashboard
    98180 Brenda
    J885.970A Nikkaji
    CB6739582 ChemicalBook
    198608 Brenda
    The data in this table is sourced from UniChem at EBI.