2-{2-[4-(2,4,4-trimethylpentan-2-yl)(3,5-2H2)phenoxy]ethoxy}ethan-1-ol

• ChemBase ID: 156395
• Molecular Formular: C18H30O3
• Molecular Mass: 294.429
• Monoisotopic Mass: 294.21949482
• SMILES: c1cc(ccc1C(C)(C)CC(C)(C)C)OCCOCCO
• Canonical SMILES: OCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
• InChIKey: LBCZOTMMGHGTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenoxy]ethoxy}ethanol
• Synonyms: 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxyl-3,5-d2]ethoxy}ethanol; 4-tert-OP2EO-D2; 4-tert-Octylphenol-3,5-d2 diethoxylate solution; 2-{2-[4-(1,1,3,3-四甲基丁基)苯氧基-3,5-d2]乙氧基}乙醇; 4-叔-OP2EO-D2; 4-叔辛基苯酚-3,5-d2 二氧化物 溶液

Database IDs

• CAS Number: 1173019-49-2
• EC Number: 200-662-2
• MDL Number: MFCD09953759
• PubChem SID: 162250533
• PubChem CID: 71312305

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0997567
• LogD (pH = 7.4): 4.0997567
• Log P: 4.0997567
• Molar Refractivity: 86.7486 cm^3
• Polarizability: 34.348778 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1090
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1090 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 1 μg/mL in acetone; 10 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C18D2H28O3

DETAILS

Sigma Aldrich - 33257

General description
Certan Vial

Sigma Aldrich - 33254

General description
Certan Vial