(2R,6S)-2,6-dimethylpiperidine

• ChemBase ID: 151464
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: C[C@@H]1CCC[C@@H](N1)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1)C
• InChI: InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+
• InChIKey: SDGKUVSVPIIUCF-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethylpiperidine
• IUPAC Traditional name: (2R,6S)-2,6-dimethylpiperidine
• Synonyms: 2,6-Lupetidine; cis-2,6-Dimethylpiperidine; 2,6-Dimethylpiperidine, predominantly cis; (2R,6S)-2,6-dimethylpiperidine; 2,6-二甲基哌啶; 顺式-2,6-二甲基哌啶; 2,6-二甲基哌啶, 主要是顺式

Database IDs

• CAS Number: 766-17-6; 504-03-0
• EC Number: 207-981-6
• MDL Number: MFCD00066304
• Beilstein Number: 79827
• PubChem SID: 162245617; 24893548; 24865954
• PubChem CID: 641768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7448595
• LogD (pH = 7.4): -1.4086671
• Log P: 1.4906377
• Molar Refractivity: 35.673 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 126-129°C; 127-128 °C/768 mmHg(lit.)
• Flash Point: 11°C(51°F); 12 °C; 53.6 °F
• Density: 0.832; 0.84 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.4394(lit.); n20/D 1.440
• Hydrophobicity(logP): 1.973

Safety Information

• RTECS: OK5775000
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-36/37/38
• Safety Statements: 16-26; 16-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280-P303+P361+P353-P305+P351+P338-P310
• 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: ≥97.0% (GC); 95%; 98%; 99%
• Empirical Formula (Hill Notation): C7H15N

DETAILS

Sigma Aldrich - 41470

Packaging
100 mL in glass bottle
Application
Reagent for elimination reactions1Reactant for corrosion inhibitors for iron in HCl2Catalyst for: Preparation of aliphatic amines3 Ketene forming eliminations4 Stereoselective synthesis of triflates5

Sigma Aldrich - D180300

Packaging
5, 100 g in glass bottle
Application
Reagent for elimination reactions1Reactant for corrosion inhibitors for iron in HCl2Catalyst for: Preparation of aliphatic amines3 Ketene forming eliminations4 Stereoselective synthesis of triflates5

REFERENCES

• Has been used as a base for the isolation of naturally-occurring carboxylic acids as their crystalline salts: J. Org. Chem., 30, 654 (1965).