Pentylresorcinol
Basic information
- CAS
533-24-4- Standard SMILES
CCCCCc1ccc(O)cc1O- InChIKey
PJHYOCWMKYASAB-UHFFFAOYSA-N- Molecular formula
- C11H16O2
- Average molar mass
- 180.24 g/mol
- Monoisotopic mass
- 180.11502975
Names & identifiers
- Preferred name
- Pentylresorcinol
- IUPAC
- 4-pentylbenzene-1,3-diol
- English name
- 4-PENTYLRESORCINOL
- Molecular formula
- C11H16O2
- Molecular weight
- 180.24
Names & synonyms
4-Pentylresorcinol533-24-4Pentylresorcinol4-Amylresorcinol4-Pentyl-1,3-benzenediol1,3-Benzenediol, 4-pentyl-6L7F5EZ375DTXSID30201442RefChem:1094574DTXCID301239334-pentylbenzene-1,3-diolNormalamylresorcinol
Show more names
4-n-PentylresorcinolBupivacaine Impurity 19
Resorcinol, 4-pentyl-Hexylresorcinol EP Impurity C4-?Pentyl-1,?3-?benzenediolBRN 20922294-n-Amyl-resorcin1,3-Benzenediol, 4-pentyl- (9CI)N-PENTYLRESORCINOLSCHEMBL69574
Database identifiers
- CAS
533-24-4- PubChem CID
- 68287
- DTXSID
DTXSID30201442- UNII
- 6L7F5EZ375
- Nikkaji
- J801.951G
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 72.5 °C · 72.5°C
- Boiling point
- 273.08 °C · 273.08°C (rough estimate)
- Density
- 1.0044 · 1.0044 (rough estimate)
- refractive index
- 1.5103 · 1.5103 (estimate)
- pka
- 10.09 · 10.09±0.18(Predicted)
- Water Solubility
- 2 g/L · 2g/L(20 ºC)
- FDA UNII
- 6 L7F5EZ375 · 6L7F5EZ375
Chemistry & industry
Applications
Uses4-Pentyl-1,3-benzenediol could be useful in biological studies that involves mechanism-based inhibition of recombinant human cytochrome P 450 1A1.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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