3-butoxypropan-1-amine

• ChemBase ID: 147121
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: CCCCOCCCN
• Canonical SMILES: CCCCOCCCN
• InChI: InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3
• InChIKey: LPUBRQWGZPPVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxypropan-1-amine
• IUPAC Traditional name: 3-butoxypropan-1-amine
• Synonyms: 3-Butoxypropylamine; 3-丁氧基丙胺

Database IDs

• CAS Number: 16499-88-0
• EC Number: 240-566-8
• MDL Number: MFCD00025622
• PubChem SID: 162241312; 24847574
• PubChem CID: 85461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3110356
• LogD (pH = 7.4): -1.8489715
• Log P: 0.71142435
• Molar Refractivity: 39.7013 cm^3
• Polarizability: 15.844791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C/756 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.853 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• 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 2

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)3O(CH2)3NH2

DETAILS

Sigma Aldrich - 123544

Packaging
100 mL in glass bottle