4-tert-butyl-2-hexadecan-2-yl-6-methylphenol

C27H48O

CAS157661-93-3
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
157661-93-3
EC Number
410-760-9
UN Number
3082
Index Number
604-053-00-6
PubChem CID
18961322

Physical-chemical properties

Molecular Formula
C27H48O
Molar Mass
388.70 g/mol
IUPAC Name
4-tert-butyl-2-hexadecan-2-yl-6-methylphenol

Chemical Identifiers

InChI
InChI=1S/C27H48O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)25-21-24(27(4,5)6)20-23(3)26(25)28/h20-22,28H,7-19H2,1-6H3
InChI Key
LALMYSXJJWCRDR-UHFFFAOYSA-N

Overview

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol (CAS 157661-93-3) is a substituted phenolic compound with antioxidant properties and enhanced lipophilicity from its long alkyl chain. This specialized phenolic antioxidant represents a sophisticated molecular design combining the inherent antioxidant properties of phenolic compounds with enhanced solubility characteristics. The molecule features a phenol ring substituted with a tert-butyl group at position 4, a methyl group at position 6, and a distinctive hexadecan-2-yl chain at position 2. This molecular architecture, with the formula C27H48O and molecular weight of 388.7 g/mol, provides unique performance characteristics in industrial applications. The compound belongs to the same chemical family as related phenolic antioxidants such as 2-hexadecan-2-yl-4,6-dimethylphenol, sharing similar structural features that contribute to their antioxidant efficacy. The long aliphatic chain enhances compatibility with non-polar systems while maintaining the phenolic group's ability to scavenge free radicals and prevent oxidative degradation. From a safety perspective, this substance requires careful handling as it exhibits skin irritation potential (Skin Irrit. 2) and skin sensitization properties (Skin Sens. 1), indicated by the GHS07 pictogram and "Warning" signal word. Environmental considerations are particularly important, as the compound shows acute and chronic aquatic toxicity (Aquatic Acute 1; Aquatic Chronic 1), reflected in the GHS09 environmental pictogram. Transportation falls under ADR Class 9 miscellaneous dangerous substances. Primary industrial applications include use as a stabilizer in polymer systems, lubricant formulations, and specialty chemical products where long-term oxidation resistance is critical. The compound's unique structure makes it particularly valuable in applications requiring both antioxidant protection and compatibility with hydrocarbon-based systems. OYSI provides reliable access to 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol for European industrial customers requiring this specialized phenolic antioxidant.

Safety & Classification

Warning
Classification:

Skin Irrit. 2; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H315

Causes skin irritation.

H317

May cause an allergic skin reaction.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2-Methyl-4-(1,1-dimethylethyl)-6-(1-methylpentadecyl)-phenol
Marine PollutantNo

Frequently Asked Questions

What is 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is an organic chemical compound with the molecular formula C27H48O and CAS number 157661-93-3. This phenolic compound has a molecular weight of 388.7 g/mol and features a complex structure with tert-butyl, hexadecanyl, and methyl substituents on a phenol ring. It is classified as a skin irritant and sensitizer with environmental hazard properties, requiring careful handling in industrial applications.

What are the physicochemical properties of 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is a large organic molecule with molecular formula C27H48O and molecular weight 388.7 g/mol. Due to its long aliphatic chain and phenolic structure, it likely exists as a viscous liquid or waxy solid at room temperature. The compound contains both hydrophilic (phenol) and lipophilic (long alkyl chain) portions, affecting its solubility properties and making it more soluble in organic solvents than water.

What is 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol used for?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is typically used as a specialized antioxidant and stabilizer in industrial applications. Its phenolic structure provides excellent antioxidant properties, making it valuable for protecting materials from oxidative degradation. The compound may be employed in polymer formulations, lubricants, or other chemical systems where long-term stability is required. Its unique molecular structure allows for specific performance characteristics in demanding industrial environments.

How to handle 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol safely?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol requires careful handling due to its skin irritant and sensitizing properties. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing to prevent skin and eye contact. Work in well-ventilated areas or use local exhaust ventilation. Avoid generating dust or vapors, and wash hands thoroughly after handling. The compound carries Warning signal word and GHS07 pictogram, indicating moderate hazard level requiring standard chemical safety precautions.

How to store 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol correctly?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers upright and properly labeled with hazard information. Due to its environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1), ensure storage areas have appropriate containment measures to prevent environmental release. Store away from incompatible materials and maintain inventory records for regulatory compliance.

What to do in case of contact with 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol?

Immediate action is required if contact occurs with 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol due to its skin irritant and sensitizing properties. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air. Seek medical advice if irritation persists or if sensitization symptoms develop.

How to dispose of 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol appropriately?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol must be disposed of through licensed waste management facilities due to its environmental hazard classification. The compound is classified as Aquatic Acute 1 and Aquatic Chronic 1, making it highly toxic to aquatic life with long-lasting effects. Never dispose of down drains or into the environment. Contact authorized chemical waste disposal companies and provide complete material safety information. Disposal must comply with local and EU waste regulations including proper waste classification codes.

How to transport 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transportation. This classification requires appropriate packaging, labeling, and documentation according to international dangerous goods regulations. Packages must display proper shipping names, hazard labels, and orientation arrows where applicable. Transport vehicles require placarding, and drivers need appropriate training and documentation. Ensure packages are secured against movement and damage during transport.

Is 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol subject to specific regulations?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is subject to EU REACH regulation requiring registration and safety data sheets. The compound is classified under CLP regulation with specific hazard classifications (Skin Irrit. 2, Skin Sens. 1, Aquatic Acute 1, Aquatic Chronic 1). It is not currently listed as a SVHC (Substance of Very High Concern). Companies must comply with occupational safety regulations, environmental protection laws, and proper chemical inventory reporting. Transport is regulated under ADR as Class 9 dangerous goods.

Where to buy 4-tert-butyl-2-hexadecan-2-yl-6-methylphenol in Europe?

4-tert-butyl-2-hexadecan-2-yl-6-methylphenol is available through OYSI, a European distributor of specialty chemical products. OYSI provides professional-grade chemicals with complete regulatory documentation including safety data sheets and certificates of analysis. As a specialized phenolic compound, availability may vary and typically requires advance ordering. Contact OYSI directly for current availability, specifications, and technical support. Professional handling and application expertise is recommended due to the compound's hazard classification and specialized nature.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.