Allyl Isothiocyanate 异硫氰酸烯丙酯

CAS 57-06-7 MFCD00004822

化学结构图

57-06-7
SMILES: C=CCN=C=S

化学属性

Mol. FormulaC4H5NS
Mol. Weight99
Boiling Point150
Refractive indexn20/D 1.529(lit.)
Density1.013
Melting Point-80
Flash Point46 ºC
TSCAYes
Solubility2 G/L (20 ºC)

别名和识别编码

Chemical NameAllyl Isothiocyanate
CAS Number57-06-7
Alfabeta NameALLYLISOTHIOCYANATE
MDL NumberMFCD00004822
Synonym 1-propene, 3-isothiocyanato- 2-Propenylisothiocyanat 2-propenyl isothiocyanate 3-ISOTHIOCYANATO-1-PROPENE 3-Isothiocyanato-1-propene 3-iso-Thiocyanatoprop-1-ene 3-isothiocyanato-1-propen 3-isothiocyanato-1-propene 3-isothiocyanato-prop-1-ene 3-isothiocyanato-propen 3-isothiocyanato-propene 3-isothiocyanatopropene 3-异硫氰基-1-丙烯 AITC ALLYL ISOTHIOCYANATE Allyl isorhodanide Allyl isosulfocyanate Allyl isosulphocyanate Allyl isothiocyanate Allyl isothiocyanate, non-perfume grade Allyl mustard oil Allyl sevenolum Allyl thioisocyanate Allylisocyanat Allylisothiokyanat Allylse Allylsenfoel {uni_ham
PubChem Substance ID5971
EC Number200-309-2
Beilstein Registry Number773748
Merck Number14,295
Chemical Name Translation异硫氰酸烯丙酯
Wiswesser Line NotationSCN2U1
LabNetwork Molecule IDLN00159323
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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分类

  • {uni_hamburg} no charge; 1fragment
  • {Chemicalbook} 食品添加剂: 食用香料（增香剂）: 天然等同香料和人造香料
  • {SA} Armoracia rusticana (Horseradish), Building Blocks, Chemical Synthesis, Nutrition Research, Organic Building Blocks,
  • 76/768/EEC Annex VIII, A, A-B, AA to AL, Allergens, Alpha sort, Alphabetic, Analytical Standards, Analytical/Chromatography, Application, Chromatography, Cosmetic Standards, Cosmetics, Environmental Standards, European Community: ISO, DIN and DL 152, Method Specific, Other Additives, Other Allergens, Pesticides & Metabolites, Proposed Banning
  • {SNA} A-B,

相关文献及参考

  • Srivastava, S.K., et al., Allyl isothiocyanate, a constituent of cruciferous vegetables, inhibits growth of PC-3 human prostate cancer xenografts in vivo . Carcinogenesis 24 , 1665-1670, (2003) 摘要
  • Manesh, C., and Kuttan, G., Anti-tumour and anti-oxidant activity of naturally occurring isothiocyanates. J. Exp. Clin. Cancer Res 22 , 193-199, (2003) 摘要
  • Munday, R., and Munday, C.M., Selective induction of phase II enzymes in the urinary bladder of rats by allyl isothiocyanate, a compound derived from Brassica vegetables. Nutr. Cancer 44 , 52-59, (2002) 摘要
  • Ippoushi, K., et al., Effect of naturally occurring organosulfur compounds on nitric oxide production in lipopolysaccharide-activated macrophages. Life Sci. 71 , 411-419, (2002) 摘要
  • Merck 14 ,295
  • Beil. 4 ,IV,1081
  • Arctander , 98 / Corp MSDS 1 (1), 102:B / FT-IR 1 (1), 875:A / Fenaroli , 52 / NMR-Reference 2 (1), 728:B / RegBook 98 (1), 1031:G / RegBook 1 (1), 1031:G / Sax 6 , 167 / Structure Index 1 , 160:C:5 / Vapor Phase 3 , 827:D
  • By heating with the reagent in the presence of a basic ion-exchange resin, fatty acids have been converted to their N-allyl amides: Synth. Commun., 26, 2341 (1996).
  • Short: II/24B Title: Molecular Constants mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy: Rotational, Centrifugal Distortion and Related Constants of Diamagnetic Asymmetric Top Molecules Author: Demaison, J.; Vogt, J.; Wlodarczak, G. Editor: Hüttner, W. Source: Landolt-Börnstein, New Series Volume: II/24B Year: 2000 Keyword: Diamagnetics Diatomics; Linear Symmetric Rotors; Molecular Constants; Molecules ISBN: 3-540-65345-7 ISBN: 978-3-540-65345-5 Internet Resource: DOI:10.1007/b58835 RefComment: VIII, 525 pages. Hardcover Abstract: Volume II/24 presents the spectroscopic data on diamagnetic an

安全信息

Warnings TOXIC, FLAMMABLE 危险化学品
GHS Symbol
WGK Germany3
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H301 Toxic if swallowed 吞食有毒
  • H301+H331
  • H302 Harmful if swallowed 吞食有害
  • H310 Fatal in contact with skin 皮肤接触致命
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H315 Causes skin irritation 会刺激皮肤
  • H317 May cause an allergic skin reaction 可能导致皮肤过敏
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H330 Fatal if inhaled 吸入致命
  • H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled 吸入可能导致过敏或哮喘症状或呼吸困难
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H400 Verytoxictoaquaticlife 对水生生物毒性非常大。
  • H410 Verytoxictoaquaticlifewithlonglastingeffects 对水生生物毒性非常大并具有长期影响。
  • H411 Toxictoaquaticlifewithlonglastingeffects 对水生生物有毒性并具有长期影响。
Hazard Codes T,N
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P242 Use only non-sparking tools. 只能使用无火花工具。
  • P243 Take precautionary measures against static discharge. 采取预防措施，防止静电放电。
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛，皮肤或衣服。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P272 Contaminated work clothing should not be allowed out of the workplace. 污染的工作服不得带出工作场所。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P281 Use personal protective equipment as required. 使用所需的个人防护装备。
  • P284 Wear respiratory protection.? 佩戴呼吸保护装置。
  • P301+P310
  • P301+P312
  • P302+P350
  • P302+P352
  • P303+P361+P353
  • P304+P340
  • P305+P351+P338
  • P308+P313
  • P309+P311
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P314 Get medical advice/attention if you feel unwell. 获取医疗咨询/就医，如果你觉得不舒服
  • P320 Specific treatment is urgent (see … on this label). 紧急具体治疗（见本标签上的）。
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P333+P313
  • P337+P313
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P370+P378
  • P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
  • P403+P233
  • P403+P235
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word
RTECSNX8225000
UN Number UN1545 UN 1545 6.1/PG 2
Risk Statements
  • R10 Flammable 易燃
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R50/53
  • R23/24/25 Toxic by inhalation, in contact with skin and if swallowed 吸入，皮肤接触及吞食都有毒
  • R42/43
Safety Statements
Storage condition Moisture Sensitive 2-8°C
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Packing GroupII
Hazard Class6.1
Restrict 剧毒化学品 
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 12875 mg/kg/2Y-I
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Kidney, Ureter, Bladder - tumors
REFERENCE :
   NTPTR* National Toxicology Program Technical Report Series.  (Research
   Triangle Park, NC 27709) No.206-  Volume(issue)/page/year: NTP-TR-234,1982

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 12 gm/kg/12W-I
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Tumorigenic - increased incidence of tumors in susceptible strains
   Tumorigenic - facilitates action of known carcinogen
REFERENCE :
   AICCA6 Acta Unio Internationalis Contra Cancrum.  (Louvain, Belgium) V.1-20,
   1936-64.  For publisher information, see IJCNAW. Volume(issue)/page/year:
   11,699,1955

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kil

{h

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 80 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 16,870,1966

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 80 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 5,505,1955

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 112 mg/kg
TOXIC EFFECTS :
   Lungs, Thorax, or Respiration - other changes
   Gastrointestinal - other changes
REFERENCE :
   AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
   Pharmakologie.  (Berlin, Ger.) V.

TYPE OF TEST            : LDLo -

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 112 mg/kg
TOXIC EFFECTS :
   Lungs, Thorax, or Respiration - other changes
   Gastrointestinal - other changes
REFERENCE :
   AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
   Pharmakologie.  (Berlin, Ger.) V.110-253, 1925-66.  For publisher
   information, see NSAPCC.  Volume(issue)/page/year: 219,119,1953

TYPE OF TEST            : Sex chromosome loss and nondisjunction
ROUTE OF EXPOSURE       : Inhalation
TES

TYPE OF TEST            : Mutation in mammalian somatic cells
TEST SYSTEM             : Rodent - mouse Lymphocyte
DOSE/DURATION           : 400 ug/L
REFERENCE :
   EMMUEG Environmental and Molecular Mutagenesis.  (Alan R. Liss, Inc., 41 E.
   11th St., New York, NY 10003)  V.10-    1987-  Volume(issue)/page/year:
   12,85,1988

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 5 ug/plate
REFERENCE :
   KEKHB8 Kanagawa-ken Eisei Kenkyusho Kenkyu Hokoku.  Bulletin of Kanagawa
   Prefectural Public Health Laboratories.  (Kanagawa-ken Eisei Kenkyusho,
   52-2, Nakao-cho, Asahi-ku, Yokohama 241, Japan) No.1-    1971-
   Volume(issue)/page/year: (9),11,1979

TYPE OF TEST            : Cytogenetic analysis
TEST SYSTEM             : Rodent - hamster Fibroblast
DOSE/DURATION           : 4 mg/L
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   22,623,1984

TYPE OF TEST            : Mutation test systems - not otherwise specified
ROUTE OF EXPOSURE       : Administration onto the skin
TEST SYSTEM             : Mammal - species unspecified
DOSE/DURATION           : 800 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 300,111,1993

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 5 mmol/L
REFERENCE :
   FOMIAZ Folia Microbiologica (Prague).  (Academia, Vodickova 40, 112 29
   Prague 1, Czechoslavakia) V.4-    1959-  Volume(issue)/page/year: 27,25,1982

TYPE OF TE

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 100 mg/kg
SEX/DURATION            : female 8-9 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 18,159,1980

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 200 mg/kg
SEX/DURATION            : female 8-9 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 18,159,1980

其他信息

  • Sigma Aldrich:57-06-7(sigmaaldrich)
  • 参考质量标准:FCC，1996 含量 ≥93.0% 相对密度(d 25 25 ) 1.013～1.020 折射率(ri D 20 ) I.527～1.531 馏程 148～154℃ 酚类试验 阴性 烯丙基含量(GT-10-4中非极性柱法) ≤0.1%
  • 急性毒性:口服-大鼠 LD50: 112 毫克/公斤; 口服-小鼠 LD50: 308 毫克/公斤
  • MOL 文件:57-06-7.mol
  • Acros Organics:异硫氰酸烯丙酯 Allyl isothiocyanate, stabilized, 94%(57-06-7)
  • 食品添加剂最大允许使用量最大允许残留量
  • Alfa Aesar:异硫代氰酸烯丙酯,94% Allyl isothiocyanate, 94%, stab.(57-06-7)
  • 上游原料:硫氰酸铵 --> 硫氰酸钾 --> 3-溴丙烯 --> 天然芥菜籽油 --> 丙烯酰碘
  • 异硫氰酸烯丙酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/06/21 102950050 异硫氰酸烯丙酯 Allyl isothiocyanate 94%, stabilized with 0.01% alpha-tocopherol 5 GR 240元 2010/06/21 102955000 异硫氰酸烯丙酯 Allyl isothiocyanate 94%, stabilized with 0.01% alpha-tocopherol 500 GR 1014元 2010/06/21 102951000 异硫氰酸烯丙酯 Allyl isothiocyanate 94%, stabilized with 0.01% alpha-tocopherol 100 GR 269元
  • 图谱信息:异硫氰酸烯丙酯(57-06-7)红外图谱(IR1) 异硫氰酸烯丙酯(57-06-7)质谱(MS) 异硫氰酸烯丙酯(57-06-
  • 灭火剂:干粉、泡沫、二氧化碳、砂土。(禁用酸碱灭火剂)。
  • 用途一:用作油膏和芥子硬膏的抗刺激剂，也用于有机合成
  • 含量分析:准确称取试样约3g，加乙醇溶解后定容至100ml。取该液5ml，加氨试液(FS-13)5ml，再加0.1mol/L硝酸银50ml，装上回流冷凝器，在水浴上加热1h，冷却后加水定容至100ml，经干燥滤纸过滤。弃掉约10ml初滤液，准确量取中间段滤液50ml，加硝酸5ml和硫酸铁铵试液(TS-99)2ml，剩余硝酸银用0.1mol/L硫氰酸铵液滴定。同时用5ml乙醇代替试样进行空白试验。每Ml
  • 用途二:用于制备食品添加剂、医药、杀虫剂、杀菌剂等
  • 海关编码:29309070
  • 刺激数据:眼睛-兔子 2 毫克 中度
  • 下游产品:阿苯达唑 --> 杀菌性胶粘剂 --> 杀螟丹 --> 烯丙基硫脲 --> 杀菌灭藻剂284 --> S-15杀菌灭藻剂 --> 非氧化性杀菌灭藻剂 --> YTS-20高效低毒杀生剂 --> C-38杀菌剂 --> CW-0301杀菌灭藻剂 --> SQ8杀菌灭藻剂 --> 杀菌剂PC-3
  • F:8-9-13-19
  • 方法二:将烯丙基碘或烯丙基溴与硫氰酸钾溶于乙醇加热，待卤化钾完全析出后，加水，将异硫氰酸烯丙酯析出，蒸馏精制。实际收率为理论值的65%-70%。
  • {C
  • 用途四:主要用于食品方面，除用于合成芥末外，还可用于辣酱油类、肉类（肉食加工品）、醋腌食品以及其他调味品。一般不用其原品而稀释使用。如醋腌食品，其用量为腌汁的10万-40万分之一左右。在医药方面，如少量内服，由于刺激中枢神经而有兴奋作用，所以可用作晕厥、假死期的药物。另外还可用作助消化药、牙痛药、头痛药、催吐药。作为杀菌剂，对于淋球菌浓度为4000-32000分之一，对于链球菌为1/40000。另外还具有防霉或防腐蚀的作用。其效力与安息香酸、二氧化硫相同。此外，该品用于有机合成中间体、重氮感光纸助剂、杀虫剂及杀菌剂等方面。

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Halal Certified Products - Flavors and Fragrances
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Sulfur Compounds 硫化合物
  5. Thiocyanates/Isothiocyanates - Sulfur Compounds
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Application - Analytical Standards
  4. Cosmetics - Application
  5. Allergens - Cosmetics
  6. Other Additives - Allergens
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Food & Beverage Standards - Chromatography
  5. Nutraceuticals - Food & Beverage Standards
  6. Flavors and Fragrances - Nutraceuticals
  7. A-F - Flavors and Fragrances
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Sulfur Compounds 硫化合物
  5. Thiocarbonyl Compounds

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