oxolan-2-ylmethanamine

• ChemBase ID: 74470
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: O1CCCC1CN
• Canonical SMILES: NCC1CCCO1
• InChI: InChI=1S/C5H11NO/c6-4-5-2-1-3-7-5/h5H,1-4,6H2
• InChIKey: YNOGYQAEJGADFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethanamine
• IUPAC Traditional name: oxolan-2-ylmethanamine
• Synonyms: (S)-(+)-2-(Aminomethyl)tetrahydrofuran; (S)-(+)-Tetrahydrofurfurylamine; 2-(Aminomethyl)tetrahydrofuran; Tetrahydrofurfurylamine; Tetrahydrofurfurylamine; 1-(Tetrahydrofur-2-yl)methylamine; 2-(Aminomethyl)tetrahydrofuran; (+/-)-2-(Aminomethyl)tetrahydrofuran; (±)-Tetrahydrofurfurylamine; (S)-(+)-四氢糠基胺; 2-氨甲基四氢呋喃; 四氢糠胺; (+/-)-四氢呋喃-2-甲胺

Database IDs

• CAS Number: 4795-29-3; 7175-81-7
• EC Number: 225-351-9
• MDL Number: MFCD00085303; MFCD00005373
• Beilstein Number: 102729; 5725996
• PubChem SID: 24848043; 24888895; 162039389
• PubChem CID: 253298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.193815
• LogD (pH = 7.4): -2.2470796
• Log P: -0.20686984
• Molar Refractivity: 28.1735 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: 152-153°C; 153-154 °C/744 mmHg(lit.); 153-154°C; 153-154°C
• Flash Point: 109.4 °F; 43 °C; 45°C; 45°C(113°F)
• Density: 0.98; 0.98 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4550; n20/D 1.454; n20/D 1.454(lit.)
• Optical Rotation: +12 (c=2 in chloroform)

Safety Information

• Storage Warning: Flammable; Hygroscopic
• RTECS: LV0175000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2943; UN2943
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 10-36/37/38
• Safety Statements: 20-23-26-36/37/39-45; 23-26-37; 26-36
• TSCA Listed: 否; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2943 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 131911

Packaging
5, 100 mL in glass bottle