2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)phenoxy]ethan-1-ol

• ChemBase ID: 157132
• Molecular Formular: C16H26O2
• Molecular Mass: 256.33236903
• Monoisotopic Mass: 256.2134091
• SMILES: CC(C)(C)CC(C)(C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCO
• Canonical SMILES: OCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)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/i6+1,7+1,8+1,9+1,13+1,14+1
• InChIKey: JYCQQPHGFMYQCF-FQPQTBQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethanol
• Synonyms: 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol-13C6; 4-tert-OP1EO-13C6; 4-tert-Octylphenol-monoethoxylate-ring-13C6 solution; 2-[p-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol-13C6; 2-(4-tert-Octylphenoxy)ethanol-13C6; 4-tert-Octylphenyl (2-Hydroxyethyl)ether-13C6; OP1EO-13C6; NSC 525913C6; 4-tert-Octylphenol Monoethoxylate-13C6; 2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙醇-13C6; 4-叔-OP1EO-13C6; 4-tert-Octylphenol-monoethoxylate-ring-13C6 溶液

Database IDs

• CAS Number: 1173019-48-1
• EC Number: 200-662-2
• MDL Number: MFCD09842827
• PubChem SID: 162251269
• PubChem CID: 46782624

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: 29.975336 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+6

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): 13C6C10H26O2

DETAILS

Sigma Aldrich - 33563

General description
Certan Vial

Sigma Aldrich - 33564

General description
Certan Vial

Toronto Research Chemicals - O293842

A common enironmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex, altered sex ratios, and reduced gonad size has been o

REFERENCES

• Nishio, E., et al.: Biosci., Biotechnol., Biochem., 69, 1226 (2005)
• Barber, L., et al.: Aquatic Toxicol., 82, 36 (2005)
• Vajda, A., et al.: Environ. Sci. Technol., 42, 3407 (2005)