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

• ChemBase ID: 151438
• Molecular Formular: C13H26O7
• Molecular Mass: 294.34134
• Monoisotopic Mass: 294.16785317
• SMILES: C1COCCOCCOC(COCCOCCO1)CO
• Canonical SMILES: OCC1COCCOCCOCCOCCOCCO1
• InChI: InChI=1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2
• InChIKey: HFRGASADQCZXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanol
• IUPAC Traditional name: 1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanol
• Synonyms: 1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanol; 18-Crown-6-methanol; 2-Hydroxymethyl-18-crown-6; 1,4,7,10,13,16-六氧环十八烷-2-甲醇; 18-冠-6-甲醇; 2-羟甲基-18-冠-6; 2-羟基甲基-18-冠-6

Database IDs

• CAS Number: 70069-04-4
• EC Number: 274-299-3
• MDL Number: MFCD00188046
• Beilstein Number: 4313301
• PubChem SID: 24879544; 162245591; 24864229
• PubChem CID: 3611393

CALCULATED PROPERTIES

• Acid pKa: 14.602924
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.912188
• LogD (pH = 7.4): -0.912188
• Log P: -0.912188
• Molar Refractivity: 72.2235 cm^3
• Polarizability: 28.859215 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 150 °C/0.5 mmHg(lit.); 150°C/0.5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.174; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.479; n20/D 1.479; n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; 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: ≥90% (GC); 95%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C13H26O7

DETAILS

Sigma Aldrich - 388440

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 55631

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