CAS 111-13-7 MFCD00009540-2-Octanone 2-辛酮 TAO{mole}

2-Octanone 2-辛酮

CAS 111-13-7 MFCD00009540

化学结构图

SMILES: CCCCCCC(C)=O

化学属性

Mol. Formula	C8H16O
Mol. Weight	128.21
Density	0.819
Refractive index	1.4140 to 1.4170
Boiling Point	173°C at 760 mmHg
Melting Point	-16°C
Flash Point	56°C
TSCA	Yes
Solubility	不溶于水，易溶于多数有机溶剂。

别名和识别编码

Chemical Name	2-Octanone
CAS Number	111-13-7
EC Number	203-837-1
Beilstein Registry Number	635843
MDL Number	MFCD00009540
Synonym	2-Octanone {LY} 2-Octanone {} {LY} 2-Octanone {} {} {LY} 2-Octanone {} {} {} {LY} 2-Octanone {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-Octanone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
Merck Number	4711
PubChem Substance ID	87574055
Reaxys-RN	635843
Chemical Name Translation	2-辛酮
Wiswesser Line Notation	6V1
LabNetwork Molecule ID	LN00194572
Canonical SMILES	O=C(CCCCCC)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
{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,

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