2-Octanone 2-辛酮

CAS 111-13-7 MFCD00009540

化学结构图

111-13-7
SMILES: CCCCCCC(C)=O

化学属性

Mol. FormulaC8H16O
Mol. Weight128.22
Density0.819
Refractive index1.4140 to 1.4170
Boiling Point173°C at 760 mmHg
Melting Point-16°C
Flash Point56°C
TSCAYes
Solubility不溶于水，易溶于多数有机溶剂。

别名和识别编码

Chemical Name2-Octanone
CAS Number111-13-7
EC Number203-837-1
Beilstein Registry Number635843
MDL NumberMFCD00009540
Synonym Octan-2-one {LY} Octan-2-one {} {LY} Octan-2-one {} {} {LY} Octan-2-one {} {} {} {LY} Octan-2-one {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Octan-2-one {} {} {} {} {} {} {} {} {} {}
Merck Number4711
PubChem Substance ID87574055
Reaxys-RN635843
Chemical Name Translation2-辛酮
Wiswesser Line Notation6V1
LabNetwork Molecule IDLN00194572
Canonical SMILESCC(CCCCCC)=O
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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
  • {SNA} Alcoholic & Nonalcoholic Beverages, All Alphabetically Sorted, Alpha Sort, Analytical Standards, Analytical/Chromatography, Animal Products, Banana, Beer, Butter, Chemical Class, Chromatography, Cocoa, Dairy Products, Environmental Standards, Flavors and Fragrances, Food & Beverage Standards, Food Products & Beverages, Fruits, Ketone, Ketones, M-R, Mushroom, N-O, Peanut, Potato,
  • {SNA} Building Blocks,

相关文献及参考

  • Short: II/27B
  • Merck:14,4711
  • Merck:14,4711 Beilstein:1,704
  • Short: III/38B

安全信息

Signal word Warning
GHS Symbol
WGK Germany1
Safety Statements
  • S16 Keep away from sources of ignition - No smoking 远离火源，禁止吸烟；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
Risk Statements
  • R10 Flammable 易燃
  • R21 Harmful in contact with skin 与皮肤接触有害
Precautionary statements
  • 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+P242+P243
  • 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。
  • P302+P352+P312+P362+P364
  • P303+P361+P353
  • 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。
  • P370+P378
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
RTECSRH1484000
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H312 Harmful in contact with skin 皮肤接触有害
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes 3
UN Number 1224
Packing GroupIII
Hazard Class3 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 3824 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   TOLED5 Toxicology Letters.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1977-  Volume(issue)/page/year: 30,13,1986

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Unreported
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1600 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 19,1257,1976

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >2132 ppm/6H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 800 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton,
   G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82.
   Vol. 3 originally pub. in 1979; pub. as 2nd rev. ed. in 1985.
   Volume(issue)/page/year: 2C,4765,1982

{ha

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 1 gm/kg
SEX/DURATION            : female 1-20 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - female fertility index (e.g. # females pregnant
   per # sperm positive females; # females pregnant per # females mated)
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 18,1024,1975

Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • 毒性分级:中毒
  • 仲辛酮价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 O0038 2-辛酮 2-Octanone 25ML 114元 2014/06/02 O0038 2-辛酮 2-Octanone 500ML 242元 2010/06/21 129420250 仲辛酮 2-Octanone 99+% 25 ML 472元
  • Sigma Aldrich:111-13-7(sigmaaldrich)
  • FEMA:2802
  • MOL 文件:111-13-7.mol
  • 可燃性危险特性:遇明火、高温、强氧化剂可燃；燃烧排放刺激烟雾
  • 职业标准:STEL 200 毫克/ 立方米
  • 类别:易燃液体
  • 储运特性:包装完整、轻装轻放; 库房通风、远离明火、高温、与氧化剂分开存放
  • 具有类似于未成熟苹果香气，不溶于水，溶于乙醇等有机溶剂。
  • 刺激数据:皮肤- 兔子 500 毫克/ 24小时 轻度
  • 海关编码:29141990
  • Alfa Aesar:2-辛酮,98% 2-Octanone, 98%(111-13-7)
  • 图谱信息:仲辛酮(111-13-7)核磁图( 1 HNMR) 仲辛酮(111-13-7)核磁图( 13 CNMR) 仲辛酮(111-13-7)Raman光谱 仲辛酮(111-13-7)质谱(MS) 仲辛酮(111-13-7)红外图谱(IR1)
  • Acros Organics:2-辛酮 2-Octanone, 99+%(111-13-7)
  • 使用限量:FEMA(mg/kg)：饮料0.10～1.0；冰淇淋0.20～1.0；糖果0.40～4.0；焙烤食品0.40～4.0。 适度为限(FDA，§172．515，2000)。
  • 用途二:GB 2760--1996规定为允许使用的食用香料。
  • TCI Shanghai:2-辛酮 2-Octanone,>;98.0%(GC)(111-13-7)
  • 毒性:LD 50 1600mg/kg(小鼠)。
  • 上游原料:蓖麻油 --> 仲辛醇
  • 用途一:用于纤维、医药、农药、香料化工等领域，用作合成纤维油剂、消沫剂及制取表面活性剂，煤矿用浮选剂等
  • 外观性质:无色、透明、具有苹果样气味和樟脑样气味的液体。
  • 急性毒性:腹注- 大鼠 LD50: 800 毫克/ 公斤; 口服- 小鼠 LD50: 3824 毫克/ 公斤
  • 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） 2-辛酮 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
  • 方法一:由蓖麻油裂解产物仲辛醇经氧化而成。
  • MSDS 信息:甲基己基甲酮(111-13-7).msds
  • 参考质量标准:FCC，1996；FAO/WHO，1998 含量 ≥95.0% 酸值(OT-4) ≤l.0 折射率 1.414～1.418 相对密度 0.813～0.819 醇中溶解度 lml溶于1mL 95%乙醇
  • 含量分析:按气相色谱法(GT-10-4)用极性柱进行测定。
  • 灭火剂:泡沫、二氧化碳、干粉、砂土

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Kosher Certified Products - Flavors and Fragrances
  4. O-Z - Kosher Certified Products
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Ketones - Carbonyl Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Ketones - Carbonyl Compounds
  6. C7 to C8 - Ketones
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Environmental Standards - Chromatography
  5. Volatiles/ Semivolatiles - Environmental Standards
  6. Alpha Sort - Volatiles/ Semivolatiles
  7. N-O - Alpha Sort
  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. M-R - Flavors and Fragrances
  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. Food Products & Beverages - Flavors and Fragrances
  8. Fruits - Food Products & Beverages
  9. Banana - Fruits
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Ketones 酮
  6. C3 to C6

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