5-​Methyl-​3-​hexen-​2-​one 5-甲基-3-庚烯-2-酮

CAS 5166-53-0 MFCD00012166

化学结构图

5166-53-0
SMILES: CC(=O)/C=C/C(C)C

化学属性

Mol. FormulaC7H12O
Mol. Weight112.17
Refractive indexn20/D 1.44(lit.)
Density0.85 g/mL at 25 °C(lit.)
Flash Point48°C(lit.)
TSCAYes
Boiling Point157 °C at 760 mmHg
Appearance 22 D 天然品存在于炒榛子等中。 无色至淡黄色液体。沸点77.5℃(6666Pa)。相对密度(d )0.8407,折射率(n 4 )1.4395。

别名和识别编码

Chemical Name5-​Methyl-​3-​hexen-​2-​one
CAS Number5166-53-0
PubChem Substance ID5363140
MDL NumberMFCD00012166
Reaxys-RN1720101
EC Number225-950-5
Synonym 5-Methyl-3-hexen-2-one {LY} 5-Methyl-3-hexen-2-one {} {LY} 5-Methyl-3-hexen-2-one {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3-hexen-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 5-Methyl-3
Chemical Name Translation5-甲基-3-庚烯-2-酮
InChIKeyIYMKNYVCXUEFJE-SNAWJCMRSA-N
Wiswesser Line Notation1V1U1Y2&1
Beilstein Registry Number1720101
InChIInChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+
Canonical SMILESCC(C)C=CC(=O)C
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分类

  • {Chemicalbook} 食品添加剂: 食用香料(增香剂): 天然等同香料和人造香
  • Building Blocks, C7 to C8, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks
  • {SNA} Building Blocks, C7 to C8, Carbonyl Compounds, Chemical Synthesis, Ketones, Organic Building Blocks

相关文献及参考

  • Aldrich MSDS 1 , 1258:D / Corp MSDS 1 (2), 2363:D / FT-IR 1 (1), 415:A / FT-NMR 1 (1), 645:C / IR-Spectra (3), 247:B / RegBook 1 (1), 453:G / Sax 6 , 1858 / Structure Index 1 , 65:D:1 / Vapor Phase 3 , 500:C

安全信息

GHS Symbol
WGK Germany3
Hazard Codes T Xn
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H331 Toxic if inhaled 吸入中毒
  • H302 Harmful if swallowed 吞食有害
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H302+H332
Precautionary statements
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P301+P312+P330
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • 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。
  • P311 Call a POISON CENTER or doctor/physician. 呼叫解毒中心或医生/医师。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P303+P361+P353
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P370+P378
  • 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。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P403+P235
  • 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。
  • 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。
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P241+P242+P243
  • P302+P352+P312+P361+P364
  • P405 Store locked up. 上锁保管。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
Signal word Danger {} {} {} {} {TCI}
RTECSMP8750000
UN Number 1992 UN 1992 3/PG 3 UN1992
Packing GroupIII
Risk Statements
  • R24 Toxic in contact with skin 与皮肤接触有毒
  • R10 Flammable 易燃
  • R22 Harmful if swallowed 吞咽有害
  • R20/22 Harmful by inhalation and if swallowed 吸入和不慎吞咽有害
  • R20/21/22 Harmful by inhalation, in contact with skin and if swallowed 吸入、皮肤接触和不慎吞咽有害
Safety Statements
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时,立即求医(可能时出示标签);
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套;
  • S27 Take off immediately all contaminated clothing 立即脱掉全部污染的衣服;
  • S20 When using do not eat or drink 使用时,不得进食,饮水;
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾;
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置;
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护;
  • S16 Keep away from sources of ignition - No smoking 远离火源,禁止吸烟;
Hazard Class3/6.1
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1680 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   28,313,1974

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 450 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   28,313,1974

TYPE OF TEST            : LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 500 ppm/4H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   28,313,1974

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • 上游原料:异丁醛
  • Alfa Aesar:5-甲基-3-庚烯-2-酮,75% 5-Methyl-3-hexen-2-one, 75%(5166-53-0)
  • 食品添加剂最大允许使用量最大允许残留量标准:添加剂中文名称 允许使用该种添加剂的食品中文名称 添加剂功能 最大允许使用量(g/kg) 最大允许残留量(g/kg) 5-甲基-3-己烯-2-酮 食品 食品用香料 用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量
  • Sigma Aldrich:5166-53-0(sigmaaldrich)
  • 图谱信息:5-甲基-3-己烯-2-酮 (5166-53-0)质谱(MS) 5-甲基-3-己烯-2-酮 (5166-53-0)红外图谱(IR1)
  • 方法一:由丙酮和异丁醛在碱性条件下缩合而成。
  • FEMA:3409
  • 用途一:GB 2760--1996规定为允许使用的食用香料。
  • MOL 文件:5166-53-0.mol
  • TCI Shanghai:5-甲基-3-己烯-2-酮 5-Methyl-3-hexen-2-one,>;75.0%(GC)(5166-53-0)
  • 使用限量:FEMA(mg/kg):软饮料、冷饮、谷类制品,2.0;糖果、焙烤食品、胶冻、布丁,4.0;牛奶、乳制品,1.0。
  • 毒性:GRAS(FEMA)。

系列性分类


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