1-butylpyrrolidine

• ChemBase ID: 145019
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: CCCCN1CCCC1
• Canonical SMILES: CCCCN1CCCC1
• InChI: InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3
• InChIKey: JSHASCFKOSDFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpyrrolidine
• IUPAC Traditional name: butazolidin
• Synonyms: 1-Butylpyrrolidine; 1-丁基吡咯烷

Database IDs

• CAS Number: 767-10-2
• EC Number: 212-179-4
• MDL Number: MFCD00003184
• PubChem SID: 162239229; 24856943
• PubChem CID: 69843

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5673379
• LogD (pH = 7.4): -1.0209047
• Log P: 1.919866
• Molar Refractivity: 41.4027 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157 °C/754 mmHg(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 0.814 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

• RTECS: UX9800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2929
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-24/25
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301 + H311
• GHS Precautionary statements: P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H17N

DETAILS

Sigma Aldrich - 280372

Packaging
100 mL in glass bottle