(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine

• ChemBase ID: 151579
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CC1(OCC(O1)CN)C
• Canonical SMILES: NCC1COC(O1)(C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4,7H2,1-2H3
• InChIKey: HXOYWCSTHVTLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
• Synonyms: 2,2-Dimethyl-1,3-dioxolane-4-methanamine; 2,2-二甲基-1,3-二氧戊环-4-甲胺

Database IDs

• CAS Number: 22195-47-7
• MDL Number: MFCD01321384
• PubChem SID: 162245732; 24871868
• PubChem CID: 4122349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2222476
• LogD (pH = 7.4): -2.2164242
• Log P: -0.2434712
• Molar Refractivity: 34.3806 cm^3
• Polarizability: 13.976185 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-148 °C/14 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2735 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H13NO2

DETAILS

Sigma Aldrich - 483117

Packaging
5 g in glass bottle