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木榴油 | 90-05-1

中文名称
木榴油
中文别名
邻甲氧基酚;甲基儿茶酚;儿茶酚单甲醚;愈创木;邻羟基苯甲醚;愈创木酚;2-甲氧基酚;邻甲氧基苯酚;木材防腐油,木榴油;杂芬油,木馏油;2-甲氧基苯酚
英文名称
2-methoxy-phenol
英文别名
2-methoxylphenol;Guaiacol;o-methoxyphenol;guiacol;o-hydroxyanisole;o-guaiacol;2-methoxyphenol
木榴油化学式
CAS
90-05-1;8021-39-4
化学式
C7H8O2
mdl
MFCD00002185
分子量
124.139
InChiKey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    200-220 °C(lit.)
  • 密度:
    1.09 g/mL at 20 °C
  • 闪点:
    74 °C
  • 物理描述:
    O-methoxyphenol appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28°C (82.4°F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble . Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints.
  • 颜色/状态:
    ALMOST COLORLESS OR YELLOWISH, OILY LIQUID
  • 气味:
    CHARACTERISTIC SMOKY ODOR
  • 味道:
    CAUSTIC, BURNING TASTE
  • 熔点:
    32.0 °C
  • 溶解度:
    In water 18,700 mg/L at 25 °C
  • 蒸汽密度:
    4.27 (NTP, 1992) (Relative to Air)
  • 蒸汽压力:
    0.103 mm Hg 25 °C
  • 亨利常数:
    1.20e-06 atm-m3/mole
  • 稳定性/保质期:
    SOLN DEPOSITS CALCIUM HYDROXIDE & CALCIUM CARBONATE ON STANDING. /CALCIUM CREOSOTATE/
  • 自燃温度:
    637 °F /CREOSOTE OIL/
  • 分解:
    When heated to decomposition material emits acrid smoke and irritating fumes.
  • 折光率:
    Index of refraction: 1.5429 at 20 °C/D
  • 解离常数:
    pKa = 9.98
  • 保留指数:
    1059;1052;1057;1062;1080;1060.1;1068;1071;1080;1066.8;1059;1059;1072;1077;1095;1070;1071;1047;1075;1063;1063;1063;1090;1064;1057;1063;1063;1053;1058;1058;1083;1064;1057;1058;1053;1055;1056;1058;1071;1063;1066;1056;1066;1071;1057;1058;1056;1056;1058;1058;1071;1095;1070.3;1057;1057;1058;1059;1071;1057;1059;1077;1092

计算性质

  • 辛醇/水分配系数(LogP):
    1.3
  • 重原子数:
    9
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.142
  • 拓扑面积:
    29.5
  • 氢给体数:
    1
  • 氢受体数:
    2

ADMET

代谢
几株黑曲霉Aspergillus niger对茴香醇进行了羟基化反应,主要产物为邻羟基茴香醚。
Several strains of Aspergillus niger hydroxylated anisole to give o-hydroxyanisole as main product.
来源:Hazardous Substances Data Bank (HSDB)
代谢
o-甲氧基苯酚在大鼠中产生儿茶酚;在鼠标、家兔、豚鼠和大鼠中产生1,2-二甲氧基苯。/来自表格/
o-Methoxyphenol yields 3-methoxycatechol probably in rabbit; yields o-methoxyphenyl sulfate probably in rabbit. o-Methoxyphenol yields catechol in rat; yields 1,2-dimethoxybenzene in mouse, rabbit, guinea pig, and rat. /From table/
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 致癌物分类
对人类无致癌性(未列入国际癌症研究机构IARC清单)。
No indication of carcinogenicity to humans (not listed by IARC).
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 副作用
神经毒素 - 急性溶剂综合症
Neurotoxin - Acute solvent syndrome
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
毒理性
  • 毒性数据
LC50 (小鼠) = 7,570 毫克/立方米
LC50 (mice) = 7,570 mg/m3
来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
毒理性
  • 相互作用
甲氧基苯酚被发现对大鼠的烟草烟雾致癌效应有所贡献。
Methoxyphenol has been found to contribute to the carcinogenic effect of tobacco smoke in rats.
来源:Hazardous Substances Data Bank (HSDB)
毒理性
  • 相互作用
当布洛芬和愈创木酚同时给药时,吸收会被延迟。
Absorption was delayed when ibuprofen and guaiacol administered simultaneously.
来源:Hazardous Substances Data Bank (HSDB)
吸收、分配和排泄
  • 吸收
在大鼠中,愈创木酚能够迅速被吸收,口服给药后5分钟就能在血液中检测到,大约在10分钟内达到血浆峰浓度。它从血液中的消除通常也很快。
In rats, guaiacol is rapidly absorbed, being present in the blood 5 minutes after oral administration, and reaching its peak plasma concentration in about 10 minutes. Its elimination from the blood is usually as rapid.
来源:DrugBank
吸收、分配和排泄
  • 消除途径
由家兔以硫酸盐(15%)和葡萄糖醛酸(72%)的合并形式排泄。
Excreted by rabbits in combined form with sulfate (15%) and glucuronic acid (72%).
来源:DrugBank
吸收、分配和排泄
医学经验表明,有毒物质可以通过皮肤相当容易地被吸收。
Medical experience indicates that toxic quantities can be absorbed through the skin quite readily.
来源:Hazardous Substances Data Bank (HSDB)
吸收、分配和排泄
甲氧基苯酚主要通过消化道吸收,并储存在血液、肾脏和呼吸器官中。家兔以硫酸盐(15%)和葡萄糖醛酸(72%)的联合形式排出体外。
Methoxyphenol largely absorbed from digestive tract and stored in blood, kidneys, and respiratory organs. Excreted by rabbits in combined form with sulfate (15%) and glucuronic acid (72%).
来源:Hazardous Substances Data Bank (HSDB)
吸收、分配和排泄
在大鼠中,愈创木酚能够迅速被吸收,口服给药后5分钟就能在血液中检测到,大约在10分钟内达到血浆峰浓度。它从血液中的消除通常也很快。
In rats, guaiacol is rapidly absorbed, being present in the blood 5 minutes after oral administration, and reaching its peak plasma concentration in about 10 minutes. Its elimination from the blood is usually as rapid.
来源:Hazardous Substances Data Bank (HSDB)

安全信息

  • 危险品标志:
    Xn
  • 安全说明:
    S26
  • 危险类别码:
    R22,R36/38
  • WGK Germany:
    1
  • 海关编码:
    2909500000
  • 危险品运输编号:
    2810
  • 危险类别:
    6.1(b)
  • RTECS号:
    SL7525000
  • 包装等级:
    II
  • 危险标志:
    GHS07
  • 危险性描述:
    H302,H315,H319
  • 危险性防范说明:
    P280,P301 + P312 + P330,P305 + P351 + P338,P337 + P313

SDS

SDS:4bf82153dd34509dfad47ac37a386014
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制备方法与用途

类别:有毒物品

毒性分级:高毒

急性毒性:

  • 参考值 (邻位羟基甲基苯甲酸):口服 - 大鼠 LD50:445 毫克/公斤;口服 - 小鼠 LD50:1000 毫克/公斤

可燃性危险特性:可燃,燃烧时产生刺激烟雾

储运特性:通风、低温干燥,并与库房食品原料分开存放

灭火剂:干粉、泡沫、沙土、二氧化碳、雾状水

上下游信息

反应信息

  • 作为反应物:
    参考文献:
    名称:
    The Introduction of Isobutyl Groups into Phenols, Cresols and Homologous Compounds
    摘要:
    DOI:
    10.1021/ja01305a044
  • 作为产物:
    描述:
    2-硝基苯甲醚二乙胺 作用下, 以 四氢呋喃 为溶剂, 反应 25.0h, 以61%的产率得到木榴油
    参考文献:
    名称:
    Bunce, Nigel J.; Stephenson, Karen Labonte, Canadian Journal of Chemistry, 1989, vol. 67, p. 220 - 226
    摘要:
    DOI:
  • 作为试剂:
    描述:
    过氧化氢异丙苯 在 horse heart myoglobin reconstituted with manganese porphycene 、 木榴油 作用下, 以 aq. phosphate buffer 为溶剂, 反应 2.0h, 生成 2-苯基-2-丙醇苯乙酮
    参考文献:
    名称:
    锰卟啉重组肌红蛋白催化C(sp3)-H键羟基化
    摘要:
    用锰卟啉重构的肌红蛋白是为了产生新的生物催化剂而制备的,并通过光谱技术进行了表征。重组蛋白的 X 射线晶体结构表明,人工辅因子位于内在的血红素结合位点,与 His93 的连接较弱。有趣的是,重构的蛋白质催化乙苯的 H2O2 依赖性羟基化作用,生成 1-苯基乙醇作为单一产物,在 25°C 和 pH 值 8.5 下的转换数为 13。天然肌红蛋白和其他修饰的肌红蛋白不催化烷烃的 CH 羟基化。同位素效应实验得出乙苯和甲苯的 KIE 值分别为 2.4 和 6.1。动力学数据、log kobs 与乙苯、甲苯和环己烷的 BDE(C(sp(3))-H) 的关系表明呈负斜率的线性关系。
    DOI:
    10.1021/ja409404k
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文献信息

  • Nitrosonium ion catalysis: aerobic, metal-free cross-dehydrogenative carbon–heteroatom bond formation
    作者:Luis Bering、Laura D’Ottavio、Giedre Sirvinskaite、Andrey P. Antonchick
    DOI:10.1039/c8cc08328b
    日期:——
    coupling of heteroarenes with thiophenols and phenothiazines has been developed under mild and environmentally benign reaction conditions. For the first time, NOx+ was applied for catalytic C–S and C–N bond formation. A comprehensive scope for the C–H/S–H and C–H/N–H cross-dehydrogenative coupling was demonstrated with >60 examples. The sustainable cross-coupling conditions utilize ambient oxygen as the
    杂芳烃与硫酚和吩噻嗪的催化交叉脱氢偶联已在温和且环境友好的反应条件下得到发展。首次将NO x +用于催化C–S和C–N键的形成。用60多个例子证明了C–H / S–H和C–H / N–H交叉脱氢偶联的综合范围。可持续的交叉偶联条件利用环境氧作为末端氧化剂,而水是唯一的副产物。
  • Phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonates and phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonamides as new antimicrotubule agents targeting the colchicine-binding site
    作者:Mathieu Gagné-Boulet、Chahrazed Bouzriba、Atziri Corin Chavez Alvarez、Sébastien Fortin
    DOI:10.1016/j.ejmech.2020.113136
    日期:2021.3
    agents designated as N-phenyl 4-(2-oxoimidazolidin-1-yl)benzenesulfonates (PIB–SOs) and phenyl 4-(2-oxoimidazolidin-1-yl)benzenesulfonamides (PIB–SAs). Our previous structure-activity relationship studies (SAR) focused on the aromatic ring B of PIB-SOs and PIB-SAs leaving the impact of the phenylimidazolidin-2-one moiety (ring A) on the binding to the colchicine-binding site (C-BS) poorly studied. Therefore
    我们最近设计并制备了新的有效抗微管剂家族,命名为N4-(2-氧代咪唑啉-1-基)苯磺酸苯酯(PIB-SOs)和4-(2-氧代咪唑啉-1-基)苯磺酰胺(PIB-SAs)。我们之前的结构活性关系研究(SAR)专注于PIB-SO和PIB-SA的芳香环B,而苯基咪唑啉二-2-酮部分(环A)对秋水仙碱结合位点的结合(C -BS)学习得不好。因此,本研究的目的是评估由吡咯烷-2-酮部分取代咪唑烷-2--2-酮(IMZ)的效果。为此,设计,制备了15种新的4-(2-氧杂吡咯烷-1-基)苯磺酸苯基酯(PYB-SO)和15种苯基4-(2-氧杂吡咯烷-1-基)苯磺酸酰胺(PYB-SA)衍生物,化学表征和生物学评估。PYB-SO和PYB-SA在低纳摩尔至低微摩尔范围内显示抗增殖活性(0。在人HT-1080,HT-29,M21和MCF7癌细胞系上分别为0087–8.6μM和0.056–21μM)。而且,它们阻断了G2
  • [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF ATHEROTHROMBOSIS<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR LE TRAITEMENT DE L'ATHÉROTROMBOSE
    申请人:KANDULA MAHESH
    公开号:WO2013024376A1
    公开(公告)日:2013-02-21
    The disclosures herein provide compounds of formula I or its pharmaceutical acceptable salts, as well as polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for peroral administration- transdermal administration, transmucosal, syrups, topical, extended release, sustained release, or injection. Such compositions may foe used to treatment of vascular disorders or conditions such as thrombotic cerebrovascular or cardiovascular disease or its associated complications.
    本公开提供公式I的化合物或其药用可接受的盐,以及其多晶型、对映体、立体异构体、溶剂合物和水合物。这些盐可以制成药物组合物。药物组合物可以用于口服、经皮、经粘膜、糖浆、局部、延长释放、持续释放或注射的给药。这种组合物可用于治疗血管疾病或病况,如血栓性脑血管或心血管疾病或其相关并发症。
  • The First Total Synthesis of Tarennane, a Potent Antioxidant Chalcone Constituent from Tarenna Attenuate or Magnolia Officinalis
    作者:Jincheng Yang、Tao Yang、Youfu Luo、Jun He、Jianyou Shi、Aihua Peng
    DOI:10.2174/157017811795371368
    日期:2011.5.1
    The convergent total synthesis of tarennane has been accomplished in six steps starting from commercially available phloroglucinol and guaiacol; the key step of the synthesis relies on a highly regioselective Heck reaction applying iodophenol and PdCl2(PPh3)2.
    完成了从市售的间苯三酚和愈创木酚出发,经过六步反应的tarennane全合成;合成关键步骤是采用碘苯酚和PdCl2(PPh3)2进行高度区域选择性的Heck反应。
  • Npy antagonists, preparation and uses
    申请人:Botez Iuliana
    公开号:US20090233910A1
    公开(公告)日:2009-09-17
    The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.
    本发明涉及新颖化合物,它们的制备和用途,特别是在治疗方面的用途。更具体地说,它涉及至少具有两个芳香环的衍生化合物,它们的制备和用途,特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y(NPY)的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂,更具体地说是NPY Y1亚型的拮抗剂,因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物,其制备和用途,以及使用所述化合物的治疗方法。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
raman
  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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