1,4,7,10-tetraoxacyclododecan-2-ylmethanol

• ChemBase ID: 75106
• Molecular Formular: C9H18O5
• Molecular Mass: 206.23622
• Monoisotopic Mass: 206.11542368
• SMILES: O1C(CO)COCCOCCOCC1
• Canonical SMILES: OCC1OCCOCCOCCOC1
• InChI: InChI=1S/C9H18O5/c10-7-9-8-13-4-3-11-1-2-12-5-6-14-9/h9-10H,1-8H2
• InChIKey: NJIPEIQHUNDGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetraoxacyclododecan-2-ylmethanol
• IUPAC Traditional name: 1,4,7,10-tetraoxacyclododecan-2-ylmethanol
• Synonyms: 2-(Hydroxymethyl)-12-crown-4-ether; 1,4,7,10-Tetraoxacyclododecan-2-methanol; (12-Crown-4)-2-methanol; 1,4,7,10-Tetraoxacyclododecan-2-methanol; 2-Hydroxymethyl-12-crown-4; 1,4,7,10-Tetraoxacyclododecane-2-methanol; (12-冠-4)-2-甲醇; 1,4,7,10-四氧环十二烷-2-甲醇; 2-羟甲基-12-冠-4; 2-羟基甲基-12-冠醚-4

Database IDs

• CAS Number: 75507-26-5
• EC Number: 278-224-5
• MDL Number: MFCD00067524
• Beilstein Number: 4661968
• PubChem SID: 24863907; 24879540; 162040024
• PubChem CID: 2733085

CALCULATED PROPERTIES

• Acid pKa: 14.602924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81823695
• LogD (pH = 7.4): -0.818237
• Log P: -0.81823695
• Molar Refractivity: 50.1365 cm^3
• Polarizability: 20.073902 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 115 °C/0.04 mmHg(lit.); 115°C/0.03mm; 115°C/0.04mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.192; 1.192 g/mL at 25 °C(lit.); 1.20
• Refractive Index: 1.4800; n20/D 1.480; n20/D 1.480(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• 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: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H18O5

DETAILS

Sigma Aldrich - 382655

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 55629

Other Notes
Building block used for the synthesis of modified 12-crown-4 compounds, e.g. bis-crowns1,2; or lariat ethers3