2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriacontane

• ChemBase ID: 134467
• Molecular Formular: C24H44O8
• Molecular Mass: 460.60136
• Monoisotopic Mass: 460.30361837
• SMILES: C1CCC2C(C1)OCCOCCOCCOC1CCCCC1OCCOCCOCCO2
• Canonical SMILES: C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2
• InChI: InChI=1S/C24H44O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h21-24H,1-20H2
• InChIKey: QMLGNDFKJAFKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriacontane
• IUPAC Traditional name: 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriacontane
• Synonyms: 2,3,14,15-Dicyclohexano-1,4,7,10,13,16,19,22-octaoxacyclotetracosane; 2,5,8,11,18,21,24,27-Octaoxatricyclo[26.4.0.012.17]dotriacontane; Dicyclohexano-24-crown-8; 2,3,14,15-二环己烷并-1,4,7,10,13,16,19,22-八氧杂环二十四烷; 2,5,8,11,18,21,24,27-八氧杂三环[26.4.0.012.17]三十二烷; 二环己烷并-24-冠醚-8

Database IDs

• CAS Number: 17455-23-1
• EC Number: 241-474-0
• MDL Number: MFCD00005102
• Beilstein Number: 1690690
• PubChem SID: 24853551; 162228743; 24862688
• PubChem CID: 87119

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.4531338
• LogD (pH = 7.4): 2.4531338
• Log P: 2.4531338
• Molar Refractivity: 120.5148 cm^3
• Polarizability: 48.351696 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.102 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.); n20/D 1.490

Safety Information

• RTECS: HO7290000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-28.1-36/37/39-45; 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥95.0%; 97%
• Impurities: <2% dibenzo-24-crown-8; ≤2% dibenzo-24-crown-8
• Empirical Formula (Hill Notation): C24H44O8

DETAILS

Sigma Aldrich - 36668

Other Notes
Macrocyclic complexing agent for cations1