4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase ID: 110815
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CC(C)(C)CC(C)(C)c1ccc(O)cc1
• Canonical SMILES: CC(c1ccc(cc1)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
• InChIKey: ISAVYTVYFVQUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC Traditional name: 4-tert-octylphenol; p-tert-octylphenol
• Synonyms: 4-(2,4,4-trimethylpentan-2-yl)phenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; 4-tert-Octylphenol; 4-(1,1,3,3-Tetramethylbutyl)phenol solution; 4-tert-Octylphenol solution; 4-(2,4,4-Trimethylpentan-2-yl)phenol; NSC 5427; NSC 7248; 4-tert-Octylphenol; p-tert-OCTYLPHENOL; 4-(1,1,3,3-四甲基丁基)苯酚; 4-叔辛基苯酚; 4-(1,1,3,3-四甲基丁基)苯酚 溶液; 4-叔辛基苯酚 溶液

Database IDs

• CAS Number: 140-66-9; 27193-28-8
• EC Number: 248-310-7; 205-426-2; 200-662-2
• MDL Number: MFCD00002368
• Beilstein Number: 513992
• PubChem SID: 24857490; 24868026; 162097029
• PubChem CID: 8814

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: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 79-82 °C; 79-82 °C(lit.); 81-83°C
• Boiling Point: 175 °C/30 mmHg(lit.)
• Flash Point: 1.4 °F; 145 °C; -17 °C; 293 °F

Safety Information

• Storage Condition: Refrigerator
• RTECS: SM5775000; SM9625000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 1; 2
• Risk Statements: 11-36-52/53-66-67; 11-36-66-67; 21-38-40-41-50/53-62-68; 21-38-41
• Safety Statements: 16-26-61; 26-36; 26-36-61; 9-16-26
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336; H225-H319-H336-H412; H312-H315-H318-H351-H361-H410; H315-H318-H410
• GHS Precautionary statements: P210-P261-P273-P305 + P351 + P338; P210-P261-P305 + P351 + P338; P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Purity: ≥90% (GC); 97%
• Concentration: 1 μg/mL in acetone; 10 μg/mL in acetone; 1000 μg/mL in acetone
• Grade: analytical standard; analytical standard, for environmental analysis; technical
• Packaging: ampule of 500 mg
• Linear Formula: (CH3)3CCH2C(CH3)2C6H4OH
• Empirical Formula (Hill Notation): C14H22O

DETAILS

MP Biomedicals - 05216457

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 290823

Packaging
1 kg in glass bottle
25 g in glass bottle

Sigma Aldrich - 32467

General description
Certan Vial

Sigma Aldrich - 32879

General description
Certan Vial

Sigma Aldrich - 75070

Caution
may sublime and recrystallize in fine fibers

Sigma Aldrich - 32881

General description
Certan Vial

Toronto Research Chemicals - O293780

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)