(4-ethyloxan-4-yl)methanamine

• ChemBase ID: 37502
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1COCCC1(CC)CN
• Canonical SMILES: CCC1(CN)CCOCC1
• InChI: InChI=1S/C8H17NO/c1-2-8(7-9)3-5-10-6-4-8/h2-7,9H2,1H3
• InChIKey: KLRKBAFQXKDRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethyloxan-4-yl)methanamine
• IUPAC Traditional name: (4-ethyloxan-4-yl)methanamine
• Synonyms: [(4-Ethyltetrahydro-2H-pyran-4-yl)methyl]amine; (4-ethyloxan-4-yl)methanamine

Database IDs

• CAS Number: 1142202-08-1
• MDL Number: MFCD12028172
• PubChem SID: 161000809
• PubChem CID: 25220539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3959684
• LogD (pH = 7.4): -1.7708967
• Log P: 0.6188975
• Molar Refractivity: 42.2114 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%