1-(propan-2-yl)pyrrolidine

• ChemBase ID: 58267
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: C1CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC1)C
• InChI: InChI=1S/C7H15N/c1-7(2)8-5-3-4-6-8/h7H,3-6H2,1-2H3
• InChIKey: YQOPNAOQGQSUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: 1-isopropylpyrrolidine
• Synonyms: 1-Isopropylpyrrolidine; N-Isopropylpyrrolidine; N-异丙基吡咯烷

Database IDs

• CAS Number: 17544-07-9
• MDL Number: MFCD10000897
• PubChem SID: 162063030
• PubChem CID: 12416324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.120417
• LogD (pH = 7.4): -1.6332173
• Log P: 1.36935
• Molar Refractivity: 36.6965 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 18 °C; 64.4 °F
• Density: 0.800 g/mL at 25 °C
• Refractive Index: n20/D 1.438

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-41-52/53
• Safety Statements: 26-39-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H318
• GHS Precautionary statements: P210-P280-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 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: C4H8NC3H7

DETAILS

Sigma Aldrich - 692603

Packaging
1, 5 g in glass bottle