4-(3,5-dimethylheptan-3-yl)phenol

• ChemBase ID: 156969
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CCC(C)CC(C)(CC)c1ccc(cc1)O
• Canonical SMILES: CCC(CC(c1ccc(cc1)O)(CC)C)C
• InChI: InChI=1S/C15H24O/c1-5-12(3)11-15(4,6-2)13-7-9-14(16)10-8-13/h7-10,12,16H,5-6,11H2,1-4H3
• InChIKey: RYIHVIPUIXFRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylheptan-3-yl)phenol
• IUPAC Traditional name: 4-(3,5-dimethylheptan-3-yl)phenol
• Synonyms: p-353-NP; 353 Nonylphenol; 4-(1-Ethyl-1,3-dimethylpentyl)phenol; 4-(3,5-Dimethyl-3-heptyl)phenol; 353 壬基酚; 4-(1-乙基-1,3-二甲基戊基)苯酚; 4-(3,5-二甲基-3-庚基)苯酚

Database IDs

• CAS Number: 186825-36-5
• MDL Number: MFCD11870117
• Beilstein Number: 9325718
• PubChem SID: 162251106
• PubChem CID: 53412055

CALCULATED PROPERTIES

• Acid pKa: 10.219805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.280022
• LogD (pH = 7.4): 5.279377
• Log P: 5.2800307
• Molar Refractivity: 69.6574 cm^3
• Polarizability: 27.472567 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• 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-H361-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

Product Information

• Grade: analytical standard
• Empirical Formula (Hill Notation): C15H24O