CAS 2138-20-7 4-Cyclohexylresorcinol (HCID 75055)

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Basic information

CAS: 2138-20-7
Standard SMILES: Oc1ccc(C2CCCCC2)c(O)c1
InChIKey: LSEHCENPUMUIKC-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: 4-Cyclohexylresorcinol
IUPAC: 4-cyclohexylbenzene-1,3-diol
English name: 4-Cyclohexylresorcinol
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

4-Cyclohexylresorcinol2138-20-71,3-Benzenediol, 4-cyclohexyl-DTXSID00175641EINECS 218-380-3NSC 59847RefChem:98675DTXCID0098132218-380-3LSEHCENPUMUIKC-UHFFFAOYSA-N4-cyclohexylbenzene-1,3-diol4-Cyclohexyl-1,3-benzenediol

Show more names

SL-Whinting 9774-CYCLOHEXYLRESORCINOL 97%4-Cyclohexyl-1,3-resorcinol4-Cyclohexyl-1,3-benzenedio

4-cyclohexyl-benzene-1,3-diolMFCD00019336NSC-59847NSC598471, 4-cyclohexyl-SQF9KB6PC8SCHEMBL70722SCHEMBL5635636

Database identifiers

CAS: 2138-20-7
PubChem CID: 75055
DTXSID: DTXSID00175641
UNII: SQF9KB6PC8
EC Number: 218-380-3
Nikkaji: J92.410E

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 175

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 124 °C · 124 °C
Boiling point: 288.25 °C · 288.25°C (rough estimate)
Density: 1.024 · 1.0240 (rough estimate)
refractive index: 1.51 · 1.5100 (estimate)
pka: 9.99 · 9.99±0.18(Predicted)
Water Solubility: 499.8 mg/L · 499.8mg/L(25 ºC)
InChI: InChI=1S/C12H16O2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h6-9,13-14H,1-5H2
InChIKey: LSEHCENPUMUIKC-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C2CCCCC2)C(O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335