1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanamine

• ChemBase ID: 151204
• Molecular Formular: C13H27NO6
• Molecular Mass: 293.35658
• Monoisotopic Mass: 293.18383759
• SMILES: C1COCCOCCOC(COCCOCCO1)CN
• Canonical SMILES: NCC1COCCOCCOCCOCCOCCO1
• InChI: InChI=1S/C13H27NO6/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13H,1-12,14H2
• InChIKey: BJUGHLWDFGGTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanamine
• IUPAC Traditional name: 1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanamine
• Synonyms: 1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanamine; 2-Aminomethyl-18-crown-6; 2-氨基甲基-18-冠-6

Database IDs

• CAS Number: 83585-61-9
• MDL Number: MFCD00191741
• Beilstein Number: 4184588
• PubChem SID: 24864228; 162245361
• PubChem CID: 5080255

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.9983215
• LogD (pH = 7.4): -2.995691
• Log P: -1.0190698
• Molar Refractivity: 73.881 cm^3
• Polarizability: 29.71314 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C/0.08 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.126 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H27NO6

DETAILS

Sigma Aldrich - 388432

Packaging
1 g in glass bottle
250 mg in glass bottle