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

• ChemBase ID: 75107
• Molecular Formular: C11H22O6
• Molecular Mass: 250.28878
• Monoisotopic Mass: 250.14163842
• SMILES: O1CCOC(COCCOCCOCC1)CO
• Canonical SMILES: OCC1COCCOCCOCCOCCO1
• InChI: InChI=1S/C11H22O6/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11-12H,1-10H2
• InChIKey: YHIQMMGCRYKJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanol
• IUPAC Traditional name: 1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanol
• Synonyms: 1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol; 2-Hydroxymethyl-15-crown-5; 2-(Hydroxymethyl)-15-crown-5-ether; 2-羟基甲基-15-冠-5; 1,4,7,10,13-五氧杂环十五烷-2-甲醇; 2-羟甲基-15-冠-5

Database IDs

• CAS Number: 75507-25-4
• EC Number: 278-222-4
• MDL Number: MFCD00192215
• Beilstein Number: 3589706
• PubChem SID: 24864227; 162040025; 24879542
• PubChem CID: 2733744

CALCULATED PROPERTIES

• Acid pKa: 14.602924
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8652125
• LogD (pH = 7.4): -0.8652125
• Log P: -0.8652125
• Molar Refractivity: 61.18 cm^3
• Polarizability: 24.4665 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; liquid (clear, viscous)
• Boiling Point: 135 °C/1.5 mmHg(lit.); 135°C/1.5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.175; 1.175 g/mL at 25 °C(lit.)
• Refractive Index: 1.479; n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H22O6

DETAILS

Sigma Aldrich - 388424

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 55630

Other Notes
Building block for preparing modified crowns, e.g. lariat ethers1