3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid

• ChemBase ID: 141206
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: CC(C)(Cc1cccc(c1)CC(C)(C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)CC(C(=O)O)(C)C)(C)C
• InChI: InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: BZWQVGTVYGEXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-[3-(2-carboxy-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanoic acid
• Synonyms: α,α,α′,α′-Tetramethyl-1,3-benzenedipropionic acid; α,α,α′,α′-四甲基-1,3-苯二丙酸

Database IDs

• CAS Number: 819050-88-9
• MDL Number: MFCD08276874
• PubChem SID: 162235441; 24884780
• PubChem CID: 11204982

CALCULATED PROPERTIES

• Acid pKa: 4.1630015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.313037
• LogD (pH = 7.4): -1.1944817
• Log P: 4.3358808
• Molar Refractivity: 76.0262 cm^3
• Polarizability: 29.771084 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 97%
• Empirical Formula (Hill Notation): C16H22O4

DETAILS

Sigma Aldrich - 666122

Packaging
1, 5 g in glass bottle