2,6-双[[3-(叔丁基)-2-羟基-5-甲苯基]甲基]-4-甲基苯酚 | 90-68-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 中文名称: 2,6-双[[3-(叔丁基)-2-羟基-5-甲苯基]甲基]-4-甲基苯酚
• 英文名称: 2,6-bis[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methyl-phenol
• 英文别名: 2,6-bis[[3-(tert-butyl)-2-hydroxy-5-tolyl]methyl]-4-methylphenol；Phenol, 2,6-bis[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methyl-；2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
• CAS: 90-68-6
• 化学式: C₃₁H₄₀O₃
• 分子量: 460.657
• InChiKey: LKALLEFLBKHPTQ-UHFFFAOYSA-N

物化性质

• 熔点：
  154-158 °C
• 沸点：
  562.1±45.0 °C(Predicted)
• 密度：
  1.082±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2,6-BIS(3-TERT-BUTYL-2-HYDROXY-5-
METHYLBENZYL)-4-METHYLPHENOL
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 90-68-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Eye irritation (Category 2), H319
Chronic aquatic toxicity (Category 4), H413
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H319 Causes serious eye irritation.
H413 May cause long lasting harmful effects to aquatic life.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C31H40O3
Molecular Weight : 460,66 g/mol
CAS-No. : 90-68-6
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2,6-BIS(3-TERT-BUTYL-2-HYDROXY-5-METHYLBENZYL)-4-METHYLPHENOL
Eye Irrit. 2; Aquatic Chronic 4; -
H319, H413
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2,6-BIS(3-TERT-BUTYL-2-HYDROXY-5-METHYLBENZYL)-4-METHYLPHENOL
Xi, R36 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

---

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
the environment must be avoided.

---

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 7,889
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

---

SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Aquatic Chronic Chronic aquatic toxicity
Eye Irrit. Eye irritation
H319 Causes serious eye irritation.
H413 May cause long lasting harmful effects to aquatic life.
Full text of R-phrases referred to under sections 2 and 3
Xi Irritant
R36 Irritating to eyes.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  2,6-双[[3-(叔丁基)-2-羟基-5-甲苯基]甲基]-4-甲基苯酚 在 三氯化铝 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以80%的产率得到2,2'-dihydroxy-3-tert-butyl-3'-(2"-hydroxy-5"-methylbenzyl)-5,5'-dimethyldiphenylmethane
  参考文献：
  名称：

  六烷基磷酸三酰胺与低聚酚的反应

  摘要：

  摘要 六烷基磷三酰胺在与低聚苯酚 1a-i 的反应中以良好的产率形成 6-二烷基氨基-12H-二苯并[dg] [1,3,2] 二氧杂磷酸酯 2a-i。将 stencal 受阻化合物 2a-f 加热至 315°C 会产生相应的双环亚磷酸酯 3a-d，而非受阻磷酸酯 2g-i 在回流的二甲苯中反应生成亚磷酸酯 3e-g。在 THF 中加热至 90°C 期间，通过磷部分的“游动”，磷酸素 2i 形成了另一种磷酸素 2i*。双环亚磷酸酯3h和3i是由四苯酚1h和五苯酚1i与六乙基三酰胺在回流二甲苯中反应制备的。二磷酸化的三苯酚 4 和四苯酚 5 在相应的苯酚与 2 eq. 的反应中形成。六烷基磷三酰胺。

  DOI：

  10.1080/10426509908037029
• 作为产物：
  描述：

  2-羟基-5-甲基间苯二甲醇 、 叔-丁基对甲酚 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 以16 %的产率得到2,6-双[[3-(叔丁基)-2-羟基-5-甲苯基]甲基]-4-甲基苯酚
  参考文献：
  名称：

  氢键网络中协同性的定量测量

  摘要：

  协同氢键相互作用是涉及醇类的超分子网络的一个特征。一个苯酚低聚物家族，其中羟基形成分子内氢键，被用来研究这种现象。使用溶液中的核磁共振 (NMR) 光谱和固态的 X 射线晶体学表征分子内氢键链。苯酚低聚物用于定量测量分子内相互作用对链末端的氢键供体与一系列氢键受体之间分子间氢键相互作用强度的影响。链中的分子内氢键相互作用使末端苯酚和奎宁环之间的单个分子间氢键的强度增加高达 14 kJ mol –1在n- 辛烷溶液。尽管影响的幅度随着氢键链的长度而增加，但第一个分子内氢键的影响比后续相互作用大得多。氢键协同性主要由最近邻之间的成对相互作用决定，长程效应可以忽略不计。结果用于开发一个简单的氢键网络协同模型模型，使用经验参数 κ 来量化官能团的氢键特性对极化的敏感性。在这些系统中测得的 κ 值为 0.33，这意味着第一个氢键的形成使链中下一个氢键供体的极性增加了 33%。较长氢键链中的累积协同效应达到渐近值，

  DOI：

  10.1021/jacs.2c08120

文献信息

• [EN] STERICALLY HINDERED AMINE STABILIZERS<br/>[FR] STABILISANTS D'AMINES À ENCOMBREMENT STÉRIQUE
  申请人：BASF SE

  公开号：WO2010142572A1

  公开（公告）日：2010-12-16

  The instant invention pertains to hindered amine compounds having at least two nitrogen atoms with different basicity. One part is substituted on the N-atom by alkoxy moieties and the other part is substituted on the N-atom by a hydroxy-alkyl moiety. These materials are particularly effective in stabilizing polymers, especially thermoplastic polyolefins, against the deleterious effects of oxidative, thermal and actinic radiation. The compounds are also particularly effective in stabilizing acid catalyzed and ambient cured coatings systems.

  这项瞬时发明涉及具有至少两个氮原子且碱度不同的受阻胺化合物。其中一部分在N原子上被烷氧基团取代，另一部分在N原子上被一个羟基-烷基基团取代。这些材料在稳定聚合物方面特别有效，尤其是热塑性聚烯烃，可以抵御氧化、热和光辐射的有害影响。这些化合物在稳定酸催化和环境固化的涂层系统方面也特别有效。
• [EN] LIQUID PHOSPHITE COMPOSITION DERIVED FROM META-CRESOLS<br/>[FR] COMPOSITION LIQUIDE DE PHOSPHITES ISSUE DE MÉTA-CRÉSOLS
  申请人：CHEMTURA CORP

  公开号：WO2011014211A1

  公开（公告）日：2011-02-03

  A composition at least two different phosphites, one of which is derived from an alkylated m-cresol, wherein the composition is a liquid at ambient conditions. The other phosphites may be derived from alkylated cresol, alkylated phenol or other alkylated hydroxyaryl compounds. The cresol may be mono-alkylated or di-alkylated with a C1-C18 alkyl group.

  一种至少含有两种不同亚磷酸盐的组成物，其中一种来自烷基化间甲酚，该组成物在常温常压下为液态。其他亚磷酸盐可以来自烷基化甲酚、烷基化酚或其他烷基化羟基芳香族化合物。甲酚可以是单烷基化或二烷基化，并具有C1-C18烷基基团。
• 4-Formyl amino-n-methylpiperidine derivatives, the use thereof as stabilisers and organic material stabilised therewith
  申请人：——

  公开号：US20030083406A1

  公开（公告）日：2003-05-01

  The present invention relates to 4-formylamino-N-methylpiperidine derivatives of the formula (I) 1 where the variables are as defined in the Description, to a process for preparing these piperidine derivatives, to the use of these piperidine derivatives of the invention, or prepared according to the invention, for stabilizing organic material, in particular for stabilizing plastics or coating materials, and also to the use of these piperidine derivatives of the invention, or prepared according to the invention, as light stabilizers or stabilizers for wood surfaces. The present invention further relates to stabilized organic material which comprises these piperidine derivatives of the invention or prepared according to the invention.

  本发明涉及通式(I)的4-甲酰氨基-N-甲基哌啶衍生物 1 其中变量如说明书中所定义，涉及制备这些哌啶衍生物的方法，涉及这些本发明的哌啶衍生物或按照本发明制备的哌啶衍生物用于稳定有机材料，特别是用于稳定塑料或涂料材料，还涉及这些本发明的哌啶衍生物或按照本发明制备的哌啶衍生物作为光稳定剂或木材表面的稳定剂的使用。 本发明还涉及包含这些本发明的哌啶衍生物或按照本发明制备的哌啶衍生物的稳定有机材料。
• N-Allyl/benzyl substituted phenylenediamine stabilizers
  申请人：CIBA-GEIGY AG

  公开号：EP0538195A2

  公开（公告）日：1993-04-21

  Compositions are described which comprise (a) a lubricant, subject to oxidative or thermal degradation, and (b) at least one compound of formula I wherein    R⁵, R⁶, R⁷ and R⁸ are independently hydrogen, alkenyl of 3 to 18 carbon atoms, aralkyl of 7 to 15 carbon atoms, aryl of 6 to 10 carbon atoms or said aryl substituted by one to three substituents selected from the group consisting of alkyl of 1 to 20 carbon atoms, cycloalkyl of 5 to 12 carbon atoms, aralkyl of 7 to 15 carbon atoms, -CN, -NO⁶, halogen, -ORψ, -NR¼R½, -SR¾, -COOR| and -CONR⁵⁴R⁵⁵ where Rψ, R¼, R½, R¾, R|, R⁵⁴ and R⁵⁵ are independently hydrogen, alkyl of 1 to 20 carbon atoms, alkenyl of 3 to 18 carbon atoms, aryl of 6 to 10 carbon atoms, cycloalkyl of 5 to 12 carbon atoms or aralkyl of 7 to 15 carbon atoms. Some of the compounds of formula one are novel.

  描述了以下组成的组合物： (a) 一种润滑剂，容易受到氧化或热降解，和 (b) 至少一个公式 I 的化合物 其中 R⁵, R⁶, R⁷ 和 R⁸ 分别独立为氢，3至18碳原子的烯基，7至15碳原子的芳基烷基，6至10碳原子的芳基或所述芳基被1至3个选自以下组的取代基所取代：1至20碳原子的烷基，5至12碳原子的环烷基，7至15碳原子的芳基烷基，-CN, -NO⁶, 卤素，-ORψ, -NR¼R½, -SR¾, -COOR| 和 -CONR⁵⁴R⁵⁵，其中 Rψ, R¼, R½, R¾, R|, R⁵⁴ 和 R⁵⁵ 分别独立为氢，1至20碳原子的烷基，3至18碳原子的烯基，6至10碳原子的芳基，5至12碳原子的环烷基或7至15碳原子的芳基烷基。 公式 I 中的某些化合物是新颖的。
• Thioimidazolidine derivatives as light stabilizers for polymers
  申请人：——

  公开号：US20030109609A1

  公开（公告）日：2003-06-12

  A compound of the formula (I) wherein G 1 , G 2 , G 3 and G 4 are independently of one another C 1 -C 18 alkyl or C 5 -C 12 cycloalkyl or the radicals G 1 and G 2 and the radicals G 3 and G 4 form independently of one another, together with the carbon atom they are attached to, C 5 -C 12 cycloalkyl; R is hydrogen, C 1 -C 18 alkyl, oxyl, —OH, —CH 2 CN, C 3 -C 6 alkenyl, C 3 -C 8 alkynyl, C 7 -C 12 phenylalkyl unsubstituted or substituted on the phenyl radical by C 1 -C 4 alkyl and/or C 1 -C 4 alkoxy; C 1 -C 8 acyl, C 1 -C 18 alkoxy, C 1 -C 18 hydroxyalkoxy, C 2 -C 18 alkenyloxy, C 5 -C 12 cycloalkoxy, C 7 -C 12 phenylalkoxy unsubstituted or substituted on the phenyl radical by C 1 -C 4 alkyl and/or C 1 -C 4 alkoxy: C 1 -C 18 alkanoyloxy, (C 1 -C 18 alkoxy)carbonyl, glycidyl or a group —CH 2 CH(OH)(G) with G being hydrogen, methyl or phenyl; n is 1, 2, 3 or 4; and X is an organic radical of a valency equal to n; and when n is 2, 3 or 4, each of the radicals G 1 , G 2 , G 3 , G 4 and R can have the same or a different meaning in the units of the formula (II), is useful for stabilizing an organic material against degradation induced by light, heat or oxidation.

  式（I）的化合物，其中G1、G2、G3和G4彼此独立地是C1-C18烷基或C5-C12环烷基，或者基团G1和G2以及基团G3和G4彼此独立地与它们附着的碳原子一起形成C5-C12环烷基；R是氢、C1-C18烷基、氧基、—OH、—CH2CN、C3-C6烯基、C3-C8炔基、C7-C12苯基烷基，未取代或通过C1-C4烷基和/或C1-C4烷氧基取代苯基上的苯基基团；C1-C8酰基、C1-C18烷氧基、C1-C18羟基烷氧基、C2-C18烯氧基、C5-C12环烷氧基，未取代或通过C1-C4烷基和/或C1-C4烷氧基取代苯基上的C7-C12苯基氧基；C1-C18烷酰氧基、（C1-C18烷氧基）羰基、环氧乙基或一个基团—CH2CH(OH)(G)，其中G是氢、甲基或苯基；n为1、2、3或4；X是价数等于n的有机基团；当n为2、3或4时，式（II）的各单元中的G1、G2、G3、G4和R的每一个可以具有相同或不同的含义，对于抵抗光、热或氧化引起的有机材料降解具有稳定作用。

表征谱图