4-(4-methyloctan-4-yl)phenol

• ChemBase ID: 157379
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CCCCC(C)(CCC)c1ccc(cc1)O
• Canonical SMILES: CCCCC(c1ccc(cc1)O)(CCC)C
• InChI: InChI=1S/C15H24O/c1-4-6-12-15(3,11-5-2)13-7-9-14(16)10-8-13/h7-10,16H,4-6,11-12H2,1-3H3
• InChIKey: RTLDGOFIOZOJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyloctan-4-yl)phenol
• IUPAC Traditional name: 4-(4-methyloctan-4-yl)phenol
• Synonyms: 4-(4-Methyl-4-octyl)phenol; 4M4-Nonylphenol isomer; 4-(1-Methyl-1-propylpentyl)phenol; 4-(4-甲基-4-辛基)苯酚; 4M4-壬基苯酚异构体; 4-(1-甲基-1-丙基戊基)苯酚

Database IDs

• MDL Number: MFCD16652541
• Beilstein Number: 3265057
• PubChem SID: 162251516
• PubChem CID: 21723656

CALCULATED PROPERTIES

• Acid pKa: 10.21981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.437572
• LogD (pH = 7.4): 5.436927
• Log P: 5.43758
• Molar Refractivity: 69.7098 cm^3
• Polarizability: 27.472567 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 63-22-34-50/53-62
• Safety Statements: 26-36/37/39-45-46-60-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H361fd-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15H24O