2-propylpiperidine

• ChemBase ID: 38367
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1C(CCCC1)CCC
• Canonical SMILES: CCCC1CCCCN1
• InChI: InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
• InChIKey: NDNUANOUGZGEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpiperidine
• IUPAC Traditional name: 2-propylpiperidine
• Synonyms: 2-n-Propylpiperidine; 2-Propylpiperidine; (±)-Coniine

Database IDs

• CAS Number: 3238-60-6
• EC Number: 221-801-3
• MDL Number: MFCD00056022
• PubChem SID: 24893155; 161001674
• PubChem CID: 9985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1946206
• LogD (pH = 7.4): -0.8684037
• Log P: 2.0411537
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: , clear colorless to yellow-green liquid
• Flash Point: 118.4 °F; 48 °C
• Density: 0.85 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-40
• Safety Statements: 22-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; 97%
• Empirical Formula (Hill Notation): C8H17N

DETAILS

Sigma Aldrich - C9392

Other Notes
Toxic principle of poison hemlock (racemic modification).