CAS 500-38-9 MFCD00002206-4,4’-(2,3-Dimethylbutane-1,4-Diyl)Bis(Benzene-1,2-Diol) 4,4’-(2,3-二甲基丁-1,4-二基)双(苯-1,2-二醇) TAO{mole}

4,4’-(2,3-Dimethylbutane-1,4-Diyl)Bis(Benzene-1,2-Diol) 4,4’-(2,3-二甲基丁-1,4-二基)双(苯-1,2-二醇)

CAS 500-38-9 MFCD00002206

化学结构图

SMILES: C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

化学属性

Mol. Formula	C18H22O4
Mol. Weight	302
Melting Point	184-186
TSCA	No
Appearance	Solid powder 抗氧化效果较好，对防霉亦有效。与柠檬酸、抗坏血酸合用有增效作用。白色至灰白色结晶性粉末。熔程183～185℃。难溶于水。稍溶于热水。易溶于乙醇、乙醚、甘油、丙二醇。油脂中约溶解0.5%。
Solubility	Soluble in DMSO, not in water

别名和识别编码

Chemical Name	4,4’-(2,3-Dimethylbutane-1,4-Diyl)Bis(Benzene-1,2-Diol)
MDL Number	MFCD00002206
CAS Number	500-38-9
Synonym	1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane, 4,4′-(2,3-Dimethyltetramethylene)dipyrocatechol, Masoprocol, NDGA
PubChem Substance ID	87567422
EC Number	207-903-0
Beilstein Registry Number	2056826
Merck Number	6693
Chemical Name Translation	4,4’-(2,3-二甲基丁-1,4-二基)双(苯-1,2-二醇)
Reaxys-RN	9803564
InChIKey	HCZKYJDFEPMADG-TXEJJXNPSA-N
Wiswesser Line Notation	QR BQ D1Y1&Y1&1R CQ DQ
LabNetwork Molecule ID	LN00242107
InChI	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
Formula	C18H22O4
IUPAC Name	4,4'-((2R,3S)-2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)
Canonical SMILES	C[C@@H](CC1=CC=C(O)C(O)=C1)[C@H](C)CC2=CC=C(O)C(O)=C2

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分类

{SNA} Bioactive Small Molecules, Building Blocks, Cell Biology, Chemical Synthesis,
{SNA} Building Blocks,
{SNA} A to C, Application Index, Arachidonic Acid Cascade, Bioactive Small Molecule Alphabetical Index, Biochemicals and Reagents, Cell Signaling Enzymes, Cyclooxygenase, Cyclooxygenase (COX) Enzymes, Cyclooxygenase Inhibitors, Enzyme Inhibitors, Enzyme Inhibitors by Enzyme, L to O, Lipids in Cell Signaling, Lipoxygenase, N, Phenols, Phytochemicals by Chemical Classification, 生物活性小分子, 细胞信号转导和神经科学, 细胞生物学, 营养研究,
{SNA} Bu

产品应用

INSM-18, also known as nordihydroguaiaretic acid, NDGA and masoprocol, is a naturally occurring antioxidant dicatechol originally derived from the creosote bush Larrea divaricatta with antipromoter, anti-inflammatory, and antineoplastic activities. NDGA directly inhibits activation of two receptor tyrosine kinases (RTKs), the insulin-like growth factor receptor (IGF-1R) and the c-erbB2/HER2/neu receptor, resulting in decreased proliferation of susceptible tumor cell populations.

安全信息

GHS Symbol

WGK Germany3

Hazard statements

H302 Harmful if swallowed 吞食有害
H315 Causes skin irritation 会刺激皮肤
H319 Causes serious eye irritation 严重刺激眼睛
H335 May cause respiratory irritation 可能导致呼吸道刺激

Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves

RTECSUX1750000

Precautionary statements

P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
P305+P351+P338

Signal word Warning

Safety Statements

S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；

Risk Statements

R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
R22 Harmful if swallowed 吞咽有害

Hazard Codes Xn

Storage condition Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years). Freezer (-20°C)

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 830 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AFREAW Advances in Food Research.  (Academic Press, Inc., 1 E. First St.,
   Duluth, MN 55802) V.1-32, 1948-88.  Volume(issue)/page/year: 3,197,1951

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 550 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AFREAW Advances in Food Research.  (Academic Press, Inc., 1 E. First St.,
   Duluth, MN 55802) V.1-32, 1948-88.  Volume(issue)/page/year: 3,197,1951

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JAOCA7 Journal of the American Oil Chemists' Society.  (Champaign, IL)
   V.24-56, 1947-79.  Volume(issue)/page/year: 54,239,1977

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 2 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JAOCA7 Journal of the American Oil Chemists' Society.  (Champaign, IL)
   V.24-56, 1947-79.  Volume(issue)/page/year: 54,239,1977

TYPE OF TEST            : Sister chromatid exchange
ROUTE OF EXPOSURE       : Intraperitoneal
TEST SYSTEM             : Rodent - mouse
DOSE/DURATION           : 35300 ug/kg
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 412,139,1998

TYPE OF TEST            : Mutation test systems - not otherwise specified
TEST SYSTEM             : Human Lymphocyte
DOSE/DURATION           : 13500 nmol/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 412,139,1998

TYPE OF TEST            : Mutation test systems - not otherwise specified
ROUTE OF EXPOSURE       : Intraperitoneal
TEST SYSTEM             : Rodent - mouse
DOSE/DURATION           : 70700 ug/kg
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 412,139,1998

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Human Lymphocyte
DOSE/DURATION           : 3600 nmol/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 412,139,1998

其他信息

图谱信息:去甲二氢愈创木酸(500-38-9)红外图谱(IR1) 去甲二氢愈创木酸(500-38-9)质谱(MS) 去甲二氢愈创木酸(500-38-9)红外图谱(IR2) 去甲二氢愈创木酸(500-38-9)核磁图( 13 CNMR)
去甲二氢愈创木酸价格(试剂级):更新日期产品编号产品名称包装价格 2011/08/23 30228980 双(3，4-二羟基)-2，3-二甲基丁烷 5g 2412元 2011/04/16 D0800 4,4'-(2,3-二甲基四亚甲基)二邻苯二酚 Nordihydroguaiaretic Acid 5G 3500元 2011/04/16 D0800 4,4'-(2,3-二甲基四亚甲基)二邻苯二酚 Nordihydroguaiaretic Acid 1G 1010元
Sigma Aldrich:500-38-9(sigmaaldrich)
TCI Shanghai:4,4'-(2,3-二甲基四亚甲基)二邻苯二酚 4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol,>;95.0%(LC)(500-38-9)
用途一:抗氧化剂。按日本规定，限用于油脂及奶油，最大用量为0.1g/kg。使用时将油脂加热至约115℃。现很少采用。
毒性:ADI未规定(FAO/WHO，2001)。 LD 50 2000mg/kg(大鼠，经口)。美国禁用(FDA，§189．165，2000)。
上游原料:愈创木脂
MOL 文件:500-38-9.mol
含量分析:取试样1.00g，用甲醇稀释至溶液的最终浓度为lmg/100ml，盛于lcm石英比色皿中，读取在波长284nm处的吸光度A。正二氢愈创酸含量(%)一磺蕃主揣×100
方法一:由愈创树脂的成分愈创木脂酸二甲醚加氢脱甲基而得。也可由山毛榉叶子用碱溶提取，在酸性条件下结晶，再加水分解而得。
Acros Organics:去甲二氢愈创木酸 Nordihydroguaiaretic acid, 95%(500-38-9)
鉴别试验:溶解性易溶于乙醇和乙醚，溶于116℃丙二醇。按OT-42方法测定。熔点约184℃，按常规方法测定。取氯化铁乙醇试液(TS-102)2ml和2，2一二吡啶试液(TS-41)2ml，加入含0.5%试样的50%乙醇液5ml中，应呈深樱红色。取1%试样的75%乙醇液5ml，加浓氨试液(TS-13)1ml，应呈黄色。取0.5%试样的50%乙醇液10ml，加1%氢氧化钡[Ba(OH)2?H2O3的沸水液1.5ml。应呈深蓝色，并可保持约1h。取10%氢氧化钠10ml，加入0.5%试样的
参考质量标准:FAO/WHO，1992 含量 95%～102% 砷(以As计，GT-3) ≤3mg/kg 铅(GT-18) ≤10mg/kg 重金属(以Pb计，GT-16) ≤30mg/kg
Alfa Aesar:去甲二氢愈创木酸,97% Nordihydroguaiaretic acid, 97%(500-38-9)