4-(3-methyloctan-3-yl)phenol

• ChemBase ID: 157380
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CCCCCC(C)(CC)c1ccc(cc1)O
• Canonical SMILES: CCCCCC(c1ccc(cc1)O)(CC)C
• InChI: InChI=1S/C15H24O/c1-4-6-7-12-15(3,5-2)13-8-10-14(16)11-9-13/h8-11,16H,4-7,12H2,1-3H3
• InChIKey: QQKQQJZGUCFUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyloctan-3-yl)phenol
• IUPAC Traditional name: 4-(3-methyloctan-3-yl)phenol
• Synonyms: 3M3-Nonylphenol isomer; 4-(3-Methyl-3-octyl)phenol; 4-(1-Ethyl-1-methylhexyl)phenol; 3M3-壬基酚异构体; 4-(3-甲基-3-辛基)苯酚; 4-(1-乙基-1-甲基己基)苯酚

Database IDs

• MDL Number: MFCD16652542
• Beilstein Number: 10343926
• PubChem SID: 162251517
• PubChem CID: 12221416

CALCULATED PROPERTIES

• Acid pKa: 10.220933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.437572
• LogD (pH = 7.4): 5.4369283
• Log P: 5.43758
• Molar Refractivity: 69.7098 cm^3
• Polarizability: 27.47258 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