2-tert-butyl-1,1,3,3-tetramethylguanidine

• ChemBase ID: 152581
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: CC(C)(C)N=C(N(C)C)N(C)C
• Canonical SMILES: CN(C(=NC(C)(C)C)N(C)C)C
• InChI: InChI=1S/C9H21N3/c1-9(2,3)10-8(11(4)5)12(6)7/h1-7H3
• InChIKey: YQHJFPFNGVDEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,1,3,3-tetramethylguanidine
• IUPAC Traditional name: 2-tert-butyl-1,1,3,3-tetramethylguanidine
• Synonyms: 2-tert-Butyl-1,1,3,3-tetramethylguanidine; 2-叔丁基-1,1,3,3-四甲基胍

Database IDs

• CAS Number: 29166-72-1
• MDL Number: MFCD01862972
• Beilstein Number: 2352408
• PubChem SID: 162246726; 24852381
• PubChem CID: 3571581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2954891
• LogD (pH = 7.4): -1.2953023
• Log P: 1.1199676
• Molar Refractivity: 54.2848 cm^3
• Polarizability: 20.30624 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89 °C/43 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Refractive Index: n20/D 1.457

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C9H21N3

DETAILS

Sigma Aldrich - 20615

Other Notes
Sterically hindered base named Barton base1
Packaging
5, 25 mL in glass bottle