dimethyl[(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 139015
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: Cc1ccc(o1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C8H13NO/c1-7-4-5-8(10-7)6-9(2)3/h4-5H,6H2,1-3H3
• InChIKey: IYULRWBZWXMBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(5-methylfuran-2-yl)methyl]amine
• Synonyms: N,N,5-Trimethylfurfurylamine; N,N-二甲基-5-甲基糠胺

Database IDs

• CAS Number: 14496-35-6
• MDL Number: MFCD00014113
• PubChem SID: 24874523; 162233266
• PubChem CID: 151918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.4881747
• LogD (pH = 7.4): 0.28573585
• Log P: 1.1744505
• Molar Refractivity: 42.1413 cm^3
• Polarizability: 16.003942 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.917 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• 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, Faceshields, 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: 97%
• Empirical Formula (Hill Notation): C8H13NO

DETAILS

Sigma Aldrich - 525987

Packaging
5 g in glass bottle