1-(2,3,4-Trihydroxyphenyl)hexan-1-one
Basic information
- CAS
43043-26-1- Standard SMILES
CCCCCC(=O)c1ccc(O)c(O)c1O- InChIKey
GXMUVYYUELEOSI-UHFFFAOYSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Names & identifiers
- Preferred name
- 1-(2,3,4-Trihydroxyphenyl)hexan-1-one
- IUPAC
- 1-(2,3,4-trihydroxyphenyl)hexan-1-one
- English name
- 1-(2,3,4-Trihydroxyphenyl)hexan-1-one
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
1-(2,3,4-trihydroxyphenyl)hexan-1-one43043-26-1DTXSID40384311RefChem:222755DTXCID10335335SCHEMBL36502651-(2,3,4-trihydroxyphenyl)-1-hexanone1-Hexanone, 1-(2,3,4-trihydroxyphenyl)-2',3',4'-Trihydroxyhexanophenone, 4-Hexanoylbenzene-1,2,3-triol
Database identifiers
- CAS
43043-26-1- PubChem CID
- 2801698
- DTXSID
DTXSID40384311
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 72 · 72-74 °C
- Boiling point
- 419.6 · 419.6±45.0 °C(Predicted)
- Density
- 1.23 · 1.230±0.06 g/cm3(Predicted)
- pka
- 7.62 · 7.62±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 260 · P260-P280
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2914390090 · 2914390090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914390090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P260-P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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