CAS 81-14-1 MFCD00024271-Musk Ketone 酮麝香 TAO{mole}

Musk Ketone 酮麝香

CAS 81-14-1 MFCD00024271

化学结构图

SMILES: CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C

化学属性

Mol. Formula	(CH3)3CC6(NO2)2(CH3)2COCH3
Mol. Weight	294
Melting Point	135-139 °C(lit.)
TSCA	Yes
Solubility	不溶 (<0.1 G/100 ML AT 20 ºC)
Flash Point	2 °C
Appearance	浅黄色粉状或片状结晶。熔点134.5-136.5℃，溶于95%乙醇1.8%、苯甲酸苄酯25%、苄醇13%及其他一些油质香料中，闪点>;100℃。有甜而似麝香样的动物香，香气较柔和，相当持久。

别名和识别编码

Chemical Name	Musk Ketone
Synonym	4-TERT-BUTYL-3,5-DINITRO-2,6-DIMETHYL ACETOPHENONE 4-叔丁基-2,6-二甲基-3,5-二硝基苯乙酮 4'-tert-Butyl-2',6'- {Chem {Chemi 3',5'-dinitro-2 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one {Chemica {hazar Acetyl-dinitro-buty musk, ketone 1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-ethanone 3’,5’-dinitro-2’,6’-dimethyl-4’-tert-butylacetophenone 麝香酮 2-acetyl-5-tert-butyl-4,6-dinitroxylene 人造麝香酮 MUSK KET 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene 1-(4-tert-but 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone 3-甲環十五酮 1-[4-(1,1-二甲基乙基)-2,6-二甲基-3,5-二硝基苯基]乙酮 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone 4’-tert-butyl-2’,6’-dimethyl-3’,5’-dinitro-ace 1-[4-(TERT-BUTYL)-2,6-DIMETHYL-3,5-DINITROPHENYL]ETHAN-1-ONE Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitro Acetophenone, 4'- 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone KETONE MOSCHUS 4’-tert-Butyl-2’,6-dimethyl-3’,5’dmnitroacetophenone 3,5-Dinitro-2,6-dimethyl-4-tert.-butylacetophen Ketone Moschus 1-(4-TERT-BUTYL-2,6-DIMETHYL-3,5-DINITRO-PHENYL)-ETHANONE 4-叔丁基-2,6-二甲基-3,5-二硝基苯乙酮麝香酮 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone; 2',6'-Dimethyl-3',5'-dinitro-4'-tert-butylacetophenone; 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenon Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro- 4-tert-butyl-3,5-dinitro-2,6-dimethy
MDL Number	MFCD00024271
PubChem Substance ID	6669
Beilstein Registry Number	2062638
CAS Number	81-14-1
EC Number	201-328-9
Chemical Name Translation	酮麝香
LabNetwork Molecule ID	LN00193735
InChI	InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

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安全信息

WGK Germany2

GHS Symbol

Precautionary statements

P501 Dispose of contents/container to..… 处理内容物/容器.....
P273 Avoid release to the environment. 避免释放到环境中。
P281 Use personal protective equipment as required. 使用所需的个人防护装备。
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。
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。
P305+P351+P338

Hazard statements

H332 Harmful if inhaled 吸入有害
H319 Causes serious eye irritation 严重刺激眼睛
H225 Highly flammable liquid and vapour 高度易燃液体和蒸气
H312 Harmful in contact with skin 皮肤接触有害
H302 Harmful if swallowed 吞食有害
H351 Suspected of causing cancer 怀疑致癌
H410 Verytoxictoaquaticlifewithlonglastingeffects 对水生生物毒性非常大并具有长期影响。

RTECSKM5775841

Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Signal word Danger Warning

Safety Statements

S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
S16 Keep away from sources of ignition - No smoking 远离火源，禁止吸烟；
S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
S46 If swallowed, seek medical advice immediately and show this container or label 食入时，立即求医并出示容器/标签；
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；
S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
S22 Do not breathe dust 不要吸入粉尘；

Risk Statements

R36 Irritating to eyes 刺激眼睛
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
R11 Highly flammable 非常易燃
R40 Limited evidence of a carcinogenic effect 有限证据表明其致癌作用
R50/53

Hazard Codes F,Xn Xn,N

Packing GroupIII

UN Number UN3077 UN1648 3/PG 2

Storage condition 2-8°C

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >10 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 13,877,1975

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >10 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 13,877,1975

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Unreported
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 10 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   BECTA6 Bulletin of Environmental Contamination and Toxicology.
   (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ
   07094)  V.1-    1966-  Volume(issue)/page/year: 26,656,1981

其他信息

Sigma Aldrich:81-14-1(sigmaaldrich)
上游原料:氯化锌 --> 三氯化铁 --> 异丁醇 --> 间二甲苯 --> 5-叔丁基-苯乙烯 --> 对叔丁基苯乙酮
储运特性:库房通风低温干燥
用途四:酮麝香有类似天然麝香香气。香气幻想逼真。用作化妆品香精和季节性用香精的定香剂。
毒性分级:低毒
用途三:是最好的定香剂之一，可广泛用于香精配方。但价格昂贵，仅能用于高档香水、香粉及膏霜香精中，用量一般为0.2%-1.5%。
用途一:用作化妆香精及皂用香精定香剂
MSDS 信息:Musk ketone(81-14-1).msds
可燃性危险特性:可燃; 加热分解释放有毒氮氧化物烟雾
灭火剂:干粉、泡沫、砂土、二氧化碳, 雾状水
急性毒性:口服-大鼠 LD50: >;10000 毫克/公斤
用途二:是重要的最好的硝基麝香之一，是一种很好的定香剂。广泛用于香精配方，凡需要麝香香气的都可用之，特别在甜型、东方香型和重香型香精中。与甲基紫罗兰酮、桂醇、水杨酸苄酯等共用时可产生粉香。可适量用于香皂香精中，用量一般为1%-5%。
MOL 文件:81-14-1.mol
方法一:由间二甲苯经叔丁基化、乙酰化和硝化反应制得。叔丁基化采用异丁醇为烷基化剂时，反应温度为50-54℃。使用异丁烯进行烷基化在工艺上的合理的，在这种情况下，采用三氯化铝作催化剂，生成的1,3-二甲基-5-叔丁基苯用真空蒸馏来提纯（沸点为85-90℃/0.0016-0.0019MPa）。乙酰化采用三氯化铝作催化剂，反应温度为58-60℃，也可采用三氯化铁或氯化锌，反应温度则为90-95℃。硝化反应时，先将硝酸冷却到-8-10℃，再加入2,6-二甲基-4-叔丁基苯乙酮，在-5-8℃进行反应。硝化产物用水洗涤，所得粗品用乙醇重结晶。
类别:有毒物品