tetramethylcyclopropane-1-carboxylic acid

• ChemBase ID: 44661
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C(C1C(=O)O)(C)C)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)
• InChIKey: SFHVXKNMCGSLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: tetramethylcyclopropane-1-carboxylic acid
• Synonyms: 2,2,3,3-Tetramethylcyclopropanecarboxylic acid; 2,2,3,3-Tetramethylcyclopropanecarboxylic acid; tetramethylcyclopropane-1-carboxylic acid; 3-Carboxy-1,1,2,2-tetramethylcyclopropane; 2,2,3,3-Tetramethylcyclopropane-1-carboxylic acid; 2,2,3,3-四甲基环丙烷甲酸

Database IDs

• CAS Number: 15641-58-4
• MDL Number: MFCD00011538
• PubChem SID: 24858197; 162049424
• PubChem CID: 152115

CALCULATED PROPERTIES

• Acid pKa: 4.8793755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0172337
• LogD (pH = 7.4): -0.75075316
• Log P: 1.730583
• Molar Refractivity: 38.0903 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 123 °C; 120-121 °C(lit.); 120-121°C; 120-121°C; 120-123°C
• Hydrophobicity(logP): 2.756

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Store under Argon
• RTECS: GZ2083500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: false; 否
• 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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 99%
• Linear Formula: (CH3)4C3HCO2H

DETAILS

Sigma Aldrich - 301566

Packaging
1, 5 g in glass bottle