4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid

• ChemBase ID: 121910
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCCC(=O)O)C(CC)(C)C
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)O)C(CC)(C)C)(C)C
• InChI: InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)
• InChIKey: LZSDVFDKDUZVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
• IUPAC Traditional name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
• Synonyms: 4-(2,4-di-tert-pentylphenoxy)butanoic acid; 4-(2,4-Di-tert-pentylphenoxy)butyric acid; 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid; 4-(2,4-二叔戊基苯氧基)丁酸

Database IDs

• CAS Number: 50772-35-5
• EC Number: 256-756-9
• MDL Number: MFCD00128800
• PubChem SID: 24864567; 162216263
• PubChem CID: 170898

CALCULATED PROPERTIES

• Acid pKa: 4.383558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.651707
• LogD (pH = 7.4): 2.8978586
• Log P: 5.7984815
• Molar Refractivity: 94.594 cm^3
• Polarizability: 37.140244 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C; 99-101 °C(lit.)
• Hydrophobicity(logP): 6.748

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: [C2H5C(CH3)2]2C6H3O(CH2)3CO2H

DETAILS

Sigma Aldrich - 394106

Packaging
100 g in glass bottle