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

• ChemBase ID: 156922
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: c1cc(ccc1C(C)(C)CC(C)(C)C)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
• InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenoxy]ethanol
• Synonyms: 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy-3,5-d2]ethanol; 4-tert-OP1EO-D2; 4-tert-Octylphenol-3,5-d2 monoethoxylate solution; 2-[4-(1,1,3,3-四甲基丁基)苯氧基-3,5-d2]乙醇; 4-叔-OP1EO-D2; 4-叔辛基苯酚-3,5-d2 单氧化物 溶液

Database IDs

• CAS Number: 1173022-57-5
• EC Number: 200-662-2
• MDL Number: MFCD09842825
• PubChem SID: 162251059
• PubChem CID: 71312369

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1467323
• LogD (pH = 7.4): 4.1467323
• Log P: 4.1467323
• Molar Refractivity: 75.7051 cm^3
• Polarizability: 29.985788 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Mass Shift: M+2

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 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): C16D2H24O2

DETAILS

Sigma Aldrich - 33523

General description
Certan Vial

Sigma Aldrich - 33525

General description
Certan Vial