(1,3-dioxolan-2-ylmethyl)(methyl)amine

• ChemBase ID: 148673
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CNCC1OCCO1
• Canonical SMILES: CNCC1OCCO1
• InChI: InChI=1S/C5H11NO2/c1-6-4-5-7-2-3-8-5/h5-6H,2-4H2,1H3
• InChIKey: ZCCPVTVGEQLONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dioxolan-2-ylmethyl)(methyl)amine
• IUPAC Traditional name: (1,3-dioxolan-2-ylmethyl)(methyl)amine
• Synonyms: 2-Methylaminomethyl-1,3-dioxolane; 2-甲基氨基甲基-1,3-二氧戊环

Database IDs

• CAS Number: 57366-77-5
• MDL Number: MFCD00010422
• PubChem SID: 24856907; 162242848
• PubChem CID: 541754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1580117
• LogD (pH = 7.4): -1.6679367
• Log P: -0.13247636
• Molar Refractivity: 29.549 cm^3
• Polarizability: 12.143482 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 136.4 °F; 58 °C
• Density: 1.029 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4404(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H11NO2

DETAILS

Sigma Aldrich - 279749

Packaging
5, 25 g in glass bottle