5-hexylbenzene-1,3-diol

• ChemBase ID: 295252
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCCCCCc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7-9,13-14H,2-6H2,1H3
• InChIKey: XECRVULUEJSGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexylbenzene-1,3-diol
• IUPAC Traditional name: 5-hexylbenzene-1,3-diol
• Synonyms: 1-n-Hexyl-2,4-dihydroxybenzene; 4-n-Hexylresorcinol; 4-正己基间苯二酚

Database IDs

• CAS Number: 136-77-6
• EC Number: 205-257-4
• MDL Number: MFCD00002284
• Beilstein Number: 2048312
• Merck Index: 144712
• PubChem SID: 180680783
• PubChem CID: 231993

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.10232
• LogD (pH = 7.4): 4.09766
• Log P: 4.10238
• Molar Refractivity: 58.066 cm^3
• Polarizability: 22.50983 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C
• Boiling Point: 333-335°C
• Flash Point: >100°C(230°F)

Safety Information

• RTECS: VH1575000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%