2,5,8,11-tetraoxatridecan-13-ol

• ChemBase ID: 3934
• Molecular Formular: C9H20O5
• Molecular Mass: 208.2521
• Monoisotopic Mass: 208.13107374
• SMILES: COCCOCCOCCOCCO
• Canonical SMILES: COCCOCCOCCOCCO
• InChI: InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3
• InChIKey: ZNYRFEPBTVGZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11-tetraoxatridecan-13-ol
• IUPAC Traditional name: 2,5,8,11-tetraoxatridecan-13-ol
• Synonyms: 2,5,8,11-Tetraoxatridecan-13-ol; 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol; Tetraethyleneglycol monomethyl ether; 四甘醇单甲醚;三缩四乙二醇单甲醚; 四乙二醇单甲醚

Database IDs

• CAS Number: 23783-42-8
• EC Number: 245-883-5
• MDL Number: MFCD00041756
• PubChem SID: 46507833; 160967369
• PubChem CID: 90263

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70647913
• LogD (pH = 7.4): -0.70647913
• Log P: -0.7064791
• Molar Refractivity: 52.4353 cm^3
• Polarizability: 20.780382 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.42
• LOG S: -0.82
• Solubility (Water): 3.18e+01 g/l

PROPERTIES

Physical Property

• Boiling Point: 158-160°C/5mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.045 g/mL at 25 °C; 1.07
• Refractive Index: 1.4450; n20/D 1.444

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 24-26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Grade: technical grade
• Mol. Weight: average Mn 200
• Empirical Formula (Hill Notation): C9H20O5

DETAILS

DrugBank - DB04332

Drug information: experimental

Sigma Aldrich - 705276

Packaging
25 g in glass bottle