Basic information
- CAS
94008-46-5- Standard SMILES
C/C=C/Cc1cc(C=O)c(O)c(O)c1O- InChIKey
YWDPPZMIBBLYKK-NSCUHMNNSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- 5-[(2E)-But-2-en-1-yl]-2,3,4-trihydroxybenzaldehyde
- IUPAC
- 5-[(E)-but-2-enyl]-2,3,4-trihydroxybenzaldehyde
- English name
- Benzaldehyde, 5-(2-butenyl)-2,3,4-trihydroxy- (9CI)
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
94008-46-55-[(2E)-But-2-en-1-yl]-2,3,4-trihydroxybenzaldehyde5-[(E)-but-2-enyl]-2,3,4-trihydroxybenzaldehyde5-(BUT-2-EN-1-YL)-2,3,4-TRIHYDROXYBENZALDEHYDEDTXSID30536281AKOS0051379605-(but-2'-enyl)-2,3,4-trihydroxybenzaldehyde5-(2-buten-1-yl)-2,3,4-trihydroxyBenzaldehydeBenzaldehyde, 5-(2-buten-1-yl)-2,3,4-trihydroxy-(E)-5-(But-2-enyl)-2,3,4-trihydroxybenz-aldehydeBenzaldehyde, 5-(2-butenyl)-2,3,4-trihydroxy- (9CI)
Database identifiers
- CAS
94008-46-5- PubChem CID
- 13310285
- DTXSID
DTXSID30536281
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 357.4 · 357.4±42.0 °C(Predicted)
- Density
- 1.336 · 1.336±0.06 g/cm3(Predicted)
- pka
- 7.52 · 7.52±0.50(Predicted)
Chemistry & industry
Suppliers1 total
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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