oxan-4-amine

• ChemBase ID: 15025
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1CC(CCO1)N
• Canonical SMILES: NC1CCOCC1
• InChI: InChI=1S/C5H11NO/c6-5-1-3-7-4-2-5/h5H,1-4,6H2
• InChIKey: AHVQYHFYQWKUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-amine
• IUPAC Traditional name: oxan-4-amine
• Synonyms: Tetrahydro-2H-pyran-4-amine; 4-Aminooxane; Oxan-4-amine; 4-Aminotetrahydro-2H-pyran; 4-Aminotetrahydropyran; tetrahydro-2H-pyran-4-amine; 4-Aminotetrahydropyran; 四氢-2H-吡喃-4-胺; 4-氨基四氢吡喃

Database IDs

• CAS Number: 38041-19-9
• MDL Number: MFCD02179436
• PubChem SID: 160978332
• PubChem CID: 419223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.690344
• LogD (pH = 7.4): -3.336105
• Log P: -0.6642728
• Molar Refractivity: 28.3943 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-55°C/20mm; 60°C/12mm
• Flash Point: 129.2 °F; 54 °C; 54.4°C
• Density: 0.977; 0.977 g/cm3 at 25 °C
• Refractive Index: n20/D 1.463

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT, FLAMMABLE, STORED UNDER ARGON
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; min 98%
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 711357

Packaging
1 g in glass bottle