tetradecahydro-1,4,7,10,13-benzopentaoxacyclopentadecane

• ChemBase ID: 152314
• Molecular Formular: C14H26O5
• Molecular Mass: 274.35324
• Monoisotopic Mass: 274.17802393
• SMILES: C1CCC2C(C1)OCCOCCOCCOCCO2
• Canonical SMILES: O1CCOCCOC2C(OCCOCC1)CCCC2
• InChI: InChI=1S/C14H26O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h13-14H,1-12H2
• InChIKey: GQRWGIWRQMNZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecahydro-1,4,7,10,13-benzopentaoxacyclopentadecane
• IUPAC Traditional name: tetradecahydro-1,4,7,10,13-benzopentaoxacyclopentadecane
• Synonyms: Cyclohexano-15-crown-5; 2,3-Cyclohexano-1,4,7,10,13-pentaoxacyclopentadecane; Cyclohexano-15-crown-5, cis + trans; 环己酮-15-冠-5; 环己酮-15冠-5,顺式和反式

Database IDs

• CAS Number: 17454-48-7
• EC Number: 241-471-4
• MDL Number: MFCD00054545
• Beilstein Number: 1682984
• PubChem SID: 162246459
• PubChem CID: 86572

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1795914
• LogD (pH = 7.4): 1.1795914
• Log P: 1.1795914
• Molar Refractivity: 71.3009 cm^3
• Polarizability: 28.566744 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180°C/0.4mm
• Flash Point: >100°C(212°F); 112 °C; 233.6 °F
• Density: 1.12; 1.12 g/mL at 20 °C(lit.)
• Refractive Index: 1.4805

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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%; 97%
• Empirical Formula (Hill Notation): C14H26O5

DETAILS

Sigma Aldrich - 29095

Packaging
1 mL in glass bottle