[(3,4,5-²H₃)furan-2-yl](²H)formaldehyde - CAS 1219803-80-1
Catalog: |
BB005313 |
Product Name: |
[(3,4,5-²H₃)furan-2-yl](²H)formaldehyde |
CAS: |
1219803-80-1 |
Synonyms: |
deuterio-(3,4,5-trideuterio-2-furanyl)methanone; deuterio-(3,4,5-trideuteriofuran-2-yl)methanone |
IUPAC Name: | deuterio-(3,4,5-trideuteriofuran-2-yl)methanone |
Description: | [(3,4,5-²H₃)furan-2-yl](²H)formaldehyde (CAS# 1219803-80-1) is the labeled form of Furfural, a fermentation inhibitor. |
Molecular Weight: | 100.109 |
Molecular Formula: | C5H4O2 |
Canonical SMILES: | C1=COC(=C1)C=O |
InChI: | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H/i1D,2D,3D,4D |
InChI Key: | HYBBIBNJHNGZAN-RHQRLBAQSA-N |
LogP: | 2.40740 |
Publication Number | Title | Priority Date |
WO-2020212145-A1 | Coffee composition and process | 20190417 |
CN-113423278-A | Coffee compositions and methods | 20190417 |
WO-2019170813-A1 | Flavour composition | 20180307 |
BR-112020015988-A2 | FLAVORIZING COMPOSITION | 20180307 |
EP-3761807-A1 | Flavour composition | 20180307 |
Complexity: | 70.5 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 100.04623635 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 4 |
Monoisotopic Mass: | 100.04623635 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 30.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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