4-(3-methylbutoxy)aniline hydrochloride

• ChemBase ID: 154233
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: CC(C)CCOc1ccc(cc1)N.Cl
• Canonical SMILES: CC(CCOc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(2)7-8-13-11-5-3-10(12)4-6-11;/h3-6,9H,7-8,12H2,1-2H3;1H
• InChIKey: GFESZSNFRSACMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(3-methylbutoxy)aniline hydrochloride
• Synonyms: p-Isopentoxyaniline; CP-24879 hydrochloride

Database IDs

• CAS Number: 10141-51-2
• MDL Number: MFCD05863938
• PubChem SID: 162248372; 24724453
• PubChem CID: 16078965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4275572
• LogD (pH = 7.4): 2.5949478
• Log P: 2.5975666
• Molar Refractivity: 55.6438 cm^3
• Polarizability: 21.364246 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: off-white solid
• Melting Point: 154-159 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H18NOCl

DETAILS

Sigma Aldrich - C9115

Biochem/physiol Actions
delta5/delta6 (Δ5/Δ6) desaturase inhibitor.