3-(tert-butoxy)propan-1-amine

• ChemBase ID: 134509
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: CC(C)(C)OCCCN
• Canonical SMILES: NCCCOC(C)(C)C
• InChI: InChI=1S/C7H17NO/c1-7(2,3)9-6-4-5-8/h4-6,8H2,1-3H3
• InChIKey: BZCSKDXOXIUCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)propan-1-amine
• IUPAC Traditional name: 3-(tert-butoxy)propan-1-amine
• Synonyms: 3-Aminopropyl tert-butyl ether; 3-(tert-Butoxy)propylamine; 3-氨基丙基叔丁基醚; 3-(叔丁氧基)丙胺

Database IDs

• CAS Number: 100364-10-1
• MDL Number: MFCD02684390
• PubChem SID: 162228785; 24887966
• PubChem CID: 16218572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809746
• LogD (pH = 7.4): -2.1189008
• Log P: 0.44148502
• Molar Refractivity: 39.6333 cm^3
• Polarizability: 15.844791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: (H3C)3COCH2CH2CH2NH2