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  2. 527-60-6
2,4,6-Trimethylphenol | 527-60-6

Product Name:2,4,6-Trimethylphenol

CAS No:527-60-6
MF:C9H12O
MW:136.1910
MDL:MFCD00002235
CID:38023
PubChem ID:10698
Introduction
2,4,6-Trimethylphenol 是一种主要与有机物 (3DOM*) 反应的探针化合物。2,4,6-Trimethylphenol 在水溶液中被单线态氧快速氧化。
Names and Identifiers
  • 2,4,6-Trimethylphenol
  • Mesitol
  • 2,3,4-Trimethylphenol
  • 2,4,6-Trimethylphenolneat
  • 1,3,5-Trimethylphenol
  • 2,3-DIMETHOXYPHENETHYL ISOCYANATE
  • 2,4,6-Trimethyl-phenol
  • 2,4,6-Trimetylofenol [Polish]
  • 2-Hydroxymesitylene
  • Hydroxymesitylene
  • Mesityl alcohol
  • Phenol,2,4,6-trimethyl
  • 1-Hydroxy-2,4,6-trimethylbenzene
  • Phenol, 2,4,6-trimethyl-
  • 2,4,6-Trimetylofenol
  • 2,4,6-Trimethylofenol
  • 2,4,6-Trimethylofenol [Polish]
  • 2,4,6-trimethyl phenol
  • Benzene, 2-hydroxy-1,3,5-trimethyl-
  • BPRYUXCVCCNUFE-UHFFFAOYSA-N
  • FPZ32614N6
  • 2,6-Trimethylphenol
  • Phenol,4,6-trimethyl-
  • B
  • MDL:MFCD00002235
  • InChIKey:BPRYUXCVCCNUFE-UHFFFAOYSA-N
  • Inchi:1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
  • SMILES:O([H])C1C(C([H])([H])[H])=C([H])C(C([H])([H])[H])=C([H])C=1C([H])([H])[H]
  • BRN:1859675
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 136.08900
  • 氢键供体数量: 1
  • 氢键受体数量: 1
  • 可旋转化学键数量: 0
  • 同位素质量: 136.088815
  • 重原子数量: 10
  • 复杂度: 99.3
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 0
  • 不确定原子立构中心数量: 0
  • 确定化学键立构中心数量: 0
  • 不确定化学键立构中心数量: 0
  • 共价键单元数量: 1
  • 疏水参数计算参考值(XlogP): 2.7
  • 互变异构体数量: 2
  • 表面电荷: 0
  • 拓扑分子极性表面积: 20.2

Experimental Properties

  • LogP: 2.31740
  • PSA: 20.23000
  • 折射率: 1.5148 (estimate)
  • 沸点: 220 °C(lit.)
  • 熔点: 70-72 °C (lit.)
    71-74 °C (lit.)
  • 闪点: 华氏:208.4 °F
    摄氏:98 °C
  • FEMA: 4329 | 2,4,6-TRIMETHYLPHENOL
  • 颜色与性状: 白色至浅黄色针状结晶
  • 溶解性: 溶于乙醇、乙醚。
  • 密度: 0.9809 (estimate)
Security Information
  • Symbol: GHS05 GHS09
  • RTECS号:OX6590000
  • WGK Germany:2
  • 安全术语:8
  • 安全说明:S26-S36/37/39-S45-S24/25
  • 包装等级:III
  • 包装类别:III
  • 风险术语:R34
  • 危险等级:8
  • 危險品標誌: C C
  • 危险品运输编号:UN 2430 8/PG 3
  • 危害声明:H314-H411
  • 警示性声明:P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
  • 提示语:危险
  • 储存条件:储存于阴凉,干燥的地方。储存于紧闭密封的容器中,避免腐蚀物质。
  • PackingGroup:III
  • 危险类别码:34-51/53
  • 信号词:Danger
  • TSCA:Yes
  • HazardClass:8
Customs Data
  • 海关编码:2907199090
  • 海关数据:

    中国海关编码:

    2907199090

    概述:

    2907199090 其他一元酚. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%

    申报要素:

    品名, 成分含量, 用途

    Summary:

    2907199090 other monophenols VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ,  Chromium chloride (CrCl3) Solvents: Methanol ;  4 h, 2 MPa, 280 °C
Reference
Insight into the solvent, temperature and time effects on the hydrogenolysis of hydrolyzed lignin
Shu, Riyang; Zhang, Qi; Ma, Longlong; Xu, Ying; Chen, Pengru; et al, Bioresource Technology, 2016, 221, 568-575

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ;  1 h, 350 °C; 4 h, 350 °C
Reference
Catalytic hydrotreatment of pyrolytic lignins from different sources to biobased chemicals: Identification of feed-product relations
Figueiredo, M. B.; Deuss, P. J.; Venderbosch, R. H.; Heeres, H. J., Biomass and Bioenergy, 2020, 134,

Synthetic Circuit 3

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Molybdenum ,  Nickel ,  Sulfide Solvents: Hexadecane ;  5 h, 35 bar, 25 °C
Reference
Elucidating the role of NiMoS-USY during the hydrotreatment of Kraft lignin
Abdus Salam, Muhammad; Wayne Cheah, You; Hoang Ho, Phuoc; Bernin, Diana; Achour, Abdenour; et al, Chemical Engineering Journal (Amsterdam, 2022, 442,

Synthetic Circuit 4

Reaction Conditions
1.1 Catalysts: Choline chloride ,  Imidazole ;  150 °C
Reference
Insights into alkaline choline chloride-based deep eutectic solvents pretreatment for Populus deltoides: Lignin structural features and modification mechanism
Li, Haichao; et al, International Journal of Biological Macromolecules, 2021, 193, 319-327

Synthetic Circuit 5

Reaction Conditions
1.1 Reagents: Sodium hydroxide Catalysts: Molybdenum ,  Copper Solvents: Methanol ,  Water ;  7 h, 220 °C
1.2 Reagents: Water
Reference
Cu-Mo doped zeolite ZSM-5 catalyzed conversion of lignin to alkyl phenols with high selectivity
Singh, Sunit Kumar; et al, Catalysis Science & Technology, 2015, 5(4), 2117-2124
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