2-(4-tert-butylcyclohexyl)acetic acid

• ChemBase ID: 90219
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: OC(=O)CC1CCC(C(C)(C)C)CC1
• Canonical SMILES: OC(=O)CC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C12H22O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
• InChIKey: UEERPCZVXPLDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylcyclohexyl)acetic acid
• IUPAC Traditional name: (4-tert-butylcyclohexyl)acetic acid
• Synonyms: 2-(4-tert-butylcyclohexyl)acetic acid; (4-tert-Butylcyclohexyl)acetic acid

Database IDs

• CAS Number: 105906-07-8
• MDL Number: MFCD03414290
• PubChem SID: 162077057
• PubChem CID: 4150736

CALCULATED PROPERTIES

• Acid pKa: 5.127319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8715377
• LogD (pH = 7.4): 1.1458209
• Log P: 3.397412
• Molar Refractivity: 56.5943 cm^3
• Polarizability: 22.611057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.302

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%