2,5-dimethylpyrrolidine

• ChemBase ID: 85747
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: N1C(CCC1C)C
• Canonical SMILES: CC1CCC(N1)C
• InChI: InChI=1S/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3
• InChIKey: ZEBFPAXSQXIPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylpyrrolidine
• IUPAC Traditional name: 2,5-dimethylpyrrolidine
• Synonyms: 2,5-Dimethylpyrrolidine, mixture of cis and trans; 2,5-dimethylpyrrolidine; 2,5-Dimethylpyrrolidine 97%; 2,5-二甲基吡咯烷（顺反异构体混合物）

Database IDs

• CAS Number: 3378-71-0
• EC Number: 222-178-0
• MDL Number: MFCD00005254
• PubChem SID: 162072863; 24893275
• PubChem CID: 96034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.195254
• LogD (pH = 7.4): -2.143705
• Log P: 1.046069
• Molar Refractivity: 31.072 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C(lit.); 115-117°C/760mm
• Flash Point: 44.6 °F; 7 °C; 7°C
• Density: 0.81 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4299(lit.)

Safety Information

• Storage Warning: Highly Flammable/Corrosive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 1993 3/PG 2

Product Information

• Purity: 93%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H13N

DETAILS

Apollo Scientific Ltd - OR2880

Mixture of cis/trans isomers

Sigma Aldrich - D183806

Packaging
100, 500 mg in ampule