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

• ChemBase ID: 146014
• Molecular Formular: C18H28O3
• Molecular Mass: 292.41312
• Monoisotopic Mass: 292.20384476
• SMILES: CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(=O)O
• Canonical SMILES: CCC(c1cc(ccc1OCC(=O)O)C(CC)(C)C)(C)C
• InChI: InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)
• InChIKey: QXQMENSTZKYZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2,4-bis(2-methylbutan-2-yl)phenoxyacetic acid
• Synonyms: (2,4-Di-tert-pentylphenoxy)acetic acid; 2,4-Di(tert-amyl)phenoxyacetic acid; 2,4-Di(tert-pentyl)phenoxyacetic acid; 2-(2,4-Di-tert-pentylphenoxy)acetic acid; 2,4-二(叔戊基)苯氧基乙酸; 2,4-二(叔-戊基)苯氧基乙酸

Database IDs

• CAS Number: 13402-96-5
• EC Number: 236-494-1
• MDL Number: MFCD00128799
• PubChem SID: 162240214; 24864048
• PubChem CID: 83411

CALCULATED PROPERTIES

• Acid pKa: 4.2489266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.000313
• LogD (pH = 7.4): 2.2732306
• Log P: 5.2728076
• Molar Refractivity: 85.1396 cm^3
• Polarizability: 33.45354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.); 125-127°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [C2H5C(CH3)2]2C6H3OCH2CO2H

DETAILS

Sigma Aldrich - 385786

Packaging
25 g in glass bottle