(2-methyloxolan-2-yl)methanamine

• ChemBase ID: 36973
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1OC(CC1)(C)CN
• Canonical SMILES: NCC1(C)CCCO1
• InChI: InChI=1S/C6H13NO/c1-6(5-7)3-2-4-8-6/h2-5,7H2,1H3
• InChIKey: DLKKHCBCEHVVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyloxolan-2-yl)methanamine
• IUPAC Traditional name: (2-methyloxolan-2-yl)methanamine
• Synonyms: (2-methyloxolan-2-yl)methanamine; [(2-Methyltetrahydrofuran-2-yl)methyl]amine; 1-(2-methyltetrahydrofuran-2-yl)methanamine

Database IDs

• CAS Number: 7179-94-4
• MDL Number: MFCD09261457
• PubChem SID: 161000280
• PubChem CID: 111269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9187284
• LogD (pH = 7.4): -2.0176473
• Log P: 0.07370683
• Molar Refractivity: 32.8117 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%