2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetic acid

• ChemBase ID: 103389
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: CC(C)C1CCC(C)CC1OCC(=O)O
• Canonical SMILES: CC1CCC(C(C1)OCC(=O)O)C(C)C
• InChI: InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)
• InChIKey: CILPHQCEVYJUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetic acid
• IUPAC Traditional name: [(2-isopropyl-5-methylcyclohexyl)oxy]acetic acid
• Synonyms: (-)-Menthoxyacetic acid; (-)-Menthyl carboxymethyl ether; (-)-MENTHYLOXYACETIC ACID; [(2-isopropyl-5-methylcyclohexyl)oxy]acetic acid

Database IDs

• CAS Number: 40248-63-3
• EC Number: 254-857-2
• MDL Number: MFCD00129183
• PubChem SID: 162090449
• PubChem CID: 97814

CALCULATED PROPERTIES

• Acid pKa: 4.499642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.744947
• LogD (pH = 7.4): -0.02388805
• Log P: 2.785383
• Molar Refractivity: 58.2811 cm^3
• Polarizability: 23.31536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.02 g/ml
• Hydrophobicity(logP): 3.606

Product Information

• Purity: ~98%; 95%

DETAILS

MP Biomedicals - 02151601

Purity: ~98%
Yellowish liquid
1 ml = approx. 1.02 g