1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanamine

• ChemBase ID: 151186
• Molecular Formular: C11H23NO5
• Molecular Mass: 249.30402
• Monoisotopic Mass: 249.15762284
• SMILES: C1COCCOCC(OCCOCCO1)CN
• Canonical SMILES: NCC1COCCOCCOCCOCCO1
• InChI: InChI=1S/C11H23NO5/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11H,1-10,12H2
• InChIKey: AGNCFNQAIMILOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanamine
• IUPAC Traditional name: 1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanamine
• Synonyms: 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanamine; 2-Aminomethyl-15-crown-5; 2-氨基甲基-15-冠-5

Database IDs

• CAS Number: 83585-56-2
• MDL Number: MFCD00191740
• Beilstein Number: 4671177
• PubChem SID: 24846179; 24864226; 162245343
• PubChem CID: 5204231

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9513462
• LogD (pH = 7.4): -2.9487157
• Log P: -0.9720943
• Molar Refractivity: 62.8375 cm^3
• Polarizability: 25.32042 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/0.08 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.134 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: ≥95.0% (GC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C11H23NO5

DETAILS

Sigma Aldrich - 388416

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 08432

Other Notes
Lariat ether used for the synthesis of derivatives1,2