4-(3-ethylheptan-2-yl)phenol

• ChemBase ID: 157378
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CCCCC(CC)C(C)c1ccc(cc1)O
• Canonical SMILES: CCCCC(C(c1ccc(cc1)O)C)CC
• InChI: InChI=1S/C15H24O/c1-4-6-7-13(5-2)12(3)14-8-10-15(16)11-9-14/h8-13,16H,4-7H2,1-3H3
• InChIKey: GSSYEGRAMDNVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethylheptan-2-yl)phenol
• IUPAC Traditional name: 4-(3-ethylheptan-2-yl)phenol
• Synonyms: 3E2-Nonylphenol isomer; 4-(3-Ethyl-2-heptyl)phenol; 4-(2-Ethyl-1-methylhexyl)phenol; 3E2-壬基酚异构体; 4-(3-乙基-2-庚基)苯酚; 4-(2-乙基-1-甲基己基)苯酚

Database IDs

• CAS Number: 186825-39-8
• MDL Number: MFCD16652540
• Beilstein Number: 10341481
• PubChem SID: 162251515
• PubChem CID: 53412054

CALCULATED PROPERTIES

• Acid pKa: 10.256907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4245443
• LogD (pH = 7.4): 5.423952
• Log P: 5.424552
• Molar Refractivity: 69.7833 cm^3
• Polarizability: 27.47342 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