oxolan-3-ylmethanamine

• ChemBase ID: 63869
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1COCC1CN
• Canonical SMILES: NCC1COCC1
• InChI: InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2
• InChIKey: CINJIXGRSTYIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-ylmethanamine
• IUPAC Traditional name: oxolan-3-ylmethanamine
• Synonyms: 3-(Aminomethyl)tetrahydrofuran; (Tetrahydrofuran-3-yl)methanamine; (Tetrahydrofur-3-yl)methylamine; 3-(Aminomethyl)oxolane; 3-(Aminomethyl)tetrahydrofuran; (tetrahydro-3-furanylmethyl)amine; 1-tetrahydrofuran-3-ylmethanamine

Database IDs

• CAS Number: 165253-31-6
• MDL Number: MFCD08234925
• PubChem SID: 162029608
• PubChem CID: 10898660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6294296
• LogD (pH = 7.4): -3.1749508
• Log P: -0.60668397
• Molar Refractivity: 28.5125 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C
• Flash Point: 136.4 °F; 58 °C; 58.9°C
• Density: 0.992; 0.992 g/mL at 25 °C
• Refractive Index: n20/D 1.462
• Hydrophobicity(logP): -0.842

Safety Information

• Storage Warning: Flammable/Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 736759

Packaging
250 mg in glass bottle