4-Octylpyrocatechol
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Basic information
- CAS
7580-46-3- Standard SMILES
CCCCCCCCc1ccc(O)c(O)c1- InChIKey
JHMFYGCCBMZPFM-UHFFFAOYSA-N- Molecular formula
- C14H22O2
- Average molar mass
- 222.32 g/mol
- Monoisotopic mass
- 222.16197994
Names & identifiers
- Preferred name
- 4-Octylpyrocatechol
- IUPAC
- 4-octylbenzene-1,2-diol
- English name
- 4-octylpyrocatechol
- Molecular formula
- C14H22O2
- Molecular weight
- 222.32
Names & synonyms
4-octylbenzene-1,2-diol7580-46-34-Octylpyrocatechol1,2-Benzenediol,4-octyl-1,2-Benzenediol, 4-octyl-4-Octyl-1,2-benzenediol4-octylcatecholMFCD30342423EINECS 231-482-2AI3-08054CHEMBL1276285SCHEMBL2781286
Show more names
SCHEMBL38660230DTXSID70226715JHMFYGCCBMZPFM-UHFFFAOYSA-NBDBM50483048AKOS027461007AS-44346SY261113CS-0130054
Database identifiers
- CAS
7580-46-3- PubChem CID
- 82061
- DTXSID
DTXSID70226715- ChEMBL
CHEMBL1276285- EC Number
- 231-482-2
- Nikkaji
- J307.888D
Properties
Computed structural propertiesFilling in
- XLogP
- 5.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Melting point
- 40 °C · 40 °C
- Boiling point
- 178 °C · 178 °C
- Density
- 1.019 · 1.019±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.91 · 9.91±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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