4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 156343
• Molecular Formular: C14H22O
• Molecular Mass: 212.27980903
• Monoisotopic Mass: 212.18719435
• SMILES: CC(C)(C)CC(C)(C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: CC([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)(CC(C)(C)C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3/i6+1,7+1,8+1,9+1,11+1,12+1
• InChIKey: ISAVYTVYFVQUDY-UJYFPCGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: 4-(1,1,3,3-Tetramethylbutyl)phenol-13C6; 4-tert-OP-13C6; 4-tert-Octylphenol-ring-13C6 solution; 4-(2,4,4-Trimethylpentan-2-yl)phenol-13C6; NSC 5427-13C6; NSC 7248-13C6; 4-tert-Octylphenol-13C6; 4-(1,1,3,3-四甲基丁基)苯酚-13C6; 4-叔-OP-13C6; 4-tert-Octylphenol-ring-13C6 溶液

Database IDs

• CAS Number: 1173020-24-0
• EC Number: 200-662-2
• MDL Number: MFCD09842828
• PubChem SID: 162250481
• PubChem CID: 46782622

CALCULATED PROPERTIES

• Acid pKa: 10.230071
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6909323
• LogD (pH = 7.4): 4.690302
• Log P: 4.6909404
• Molar Refractivity: 64.9305 cm^3
• Polarizability: 25.625986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 68-70°C
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• 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): 13C6C8H22O

DETAILS

Sigma Aldrich - 33565

General description
Certan Vial

Sigma Aldrich - 33566

General description
Certan Vial

Toronto Research Chemicals - O293782

A common environmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates.

REFERENCES

• Jiao, B., et al.: J. Cell. Biochem., 105, 1399 (2008)
• Hamelin, G., et al.: J. Toxicol. Environ. Health, Part A: Current Issues, 72, 541 (2008)
• Brian, J., et al.: Environ. Sci. Technol., 43, 214 (2008)