4-(2,6,6-Trimethyl-1-Cyclohexenyl)-3-Buten-2-One β-紫罗酮

CAS 79-77-6 MFCD00001549

化学结构图

79-77-6
SMILES: CC(=O)C=CC1=C(C)CCCC1(C)C

化学属性

Mol. FormulaC13H20O
Mol. Weight192.30
Refractive index1.5190 to 1.5220
Boiling Point126-128 °C at 12 mmHg
Density0.945
Flash Point112°C(lit.)
TSCAYes
Melting Point-49 °C
Solubility略溶于水
Stability对光敏感
Appearance 浅黄至无色液体，有紫罗兰香味。 溶于乙醇、乙醚、丙二醇，不溶于水和甘油。

别名和识别编码

Chemical Name4-(2,6,6-Trimethyl-1-Cyclohexenyl)-3-Buten-2-One
Synonym (E)-β-Ionone {LY} (E)-β-Ionone {} {LY} (E)-β-Ionone {} {} {LY} (E)-β-Ionone {} {} {} {LY} (E)-β-Ionone {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (E)-β-Ionone {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
CAS Number79-77-6
PubChem Substance ID638014
EC Number201-224-3
Beilstein Registry Number1909544
MDL NumberMFCD00001549
Reaxys-RN1909544
Merck Number5056
Chemical Name Translationβ-紫罗酮
InChIKeyPSQYTAPXSHCGMF-BQYQJAHWSA-N
LabNetwork Molecule IDLN00195908
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Canonical SMILESCC(/C=C/C1=C(C)CCCC1(C)C)=O
信息真实价格透明    资金保障    专业采购外包团队在线服务   
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品牌质保精细包装    现货库存    一流品牌服务   

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,
  • {SA} Anti-Proliferative Agents, Antitumor Agents, Aspalathus linearis (Rooibos tea), Building Blocks, C13 to C14, Cancer Research,
  • {S
  • {SNA} Anti-Proliferative Agents, Aspalathus linearis (Rooibos tea), Building Blocks, C13 to C14, Carbonyl Compounds, Carthamus tinctorius (Safflower oil), Chemical Synthesis, Ephedra sinica, Ginkgo biloba, Ketones, Ocimum basilicum (Basil), Organic Building Blocks, Phytochemicals by Plant (Food/Spice/Herb), Zingiber officinale (Ginger), 抗肿瘤药物, 癌症研究, 细胞生物学, 营养研究
  • {SNA} Alcoholic

相关文献及参考

  • Short: EINECS
  • Short: IV/20B
  • Merck:5056 Beilstein:7,167
  • Merck:5056
  • Short: III/38B

安全信息

GHS Symbol
WGK Germany2
Hazard Codes
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H303 May be harmfully swallowed 吞食可能有害
Personal Protective Equipment Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSEN0500000
Signal word
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
Risk Statements
  • R51/53
  • R38 Irritating to skin 刺激皮肤
Precautionary statements
UN Number
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} 
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - hamster
DOSE                    : 480 mg/kg
SEX/DURATION            : female 8 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   83,563,1986

Packing GroupIII

其他信息

  • 上游原料:柠檬醛 --> 紫罗兰酮
  • 含量分析:方法一 按气相色谱法(GT-10-4)中用非极性柱分析。 方法二 按醛和酮测定法(OT-7)中方法一进行。所取试样量为1.3g。计算中的当量因子(e)取96.15。
  • 使用限量:FEMA(mg/kg)：软饮料1.6；冷饮3.4；糖果7.6；焙烤食品5.2；布丁类5.8；胶姆糖89；马拉斯金樱桃10。 适度为限(FDA§172．515，2000)。
  • Alfa Aesar:β-紫罗酮,96% beta-Ionone, 96%(79-77-6)
  • beta-紫罗酮价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 A13400 β-紫罗酮, 96% beta-Ionone, 96% 500g 1708元 2010/05/25 A13400 β-紫罗酮, 96% beta-Ionone, 96% 100g 423元
  • MSDS 信息:(3E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one(79-77-6).msds
  • 方法一:由柠檬醛与丙酮以氢氧化钾为缩合剂缩合后用稀硫酸环化成α-和β-紫罗兰酮混合物，再经分馏而得。
  • 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） β-紫罗兰酮 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
  • 用途二:GB 2760一96规定为暂时允许使用的食用香料。主要用以配制树莓、草莓、黑莓、樱桃、葡萄、菠萝等型香精。
  • MOL 文件:79-77-6.mol
  • 用途一:用于日化、食品香精中，大量用于生产维生素A、E和胡萝卜素
  • 参考质量标准:FAO/WHO，1998 总紫罗兰酮含量 ≥97.0% 其中β-紫罗兰酮 ≥95.0% 折射率(n D 20 ) 1.517～1.522 相对密度(d 25 25 ) 0.940~0.947
  • 在室温下具有特征香气。溶于乙醇,二乙酯和二氯甲中,微溶于水。
  • Sigma Aldrich:79-77-6(sigmaaldrich)
  • 毒性:Adl 0～0.1(FAO/WHO，1994)。 LD50 4590 (大鼠，经口)。

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Certified Food Grade Products - Flavors and Fragrances
  1. Life Science 生命科学
  2. Cancer Research
  3. Antitumor Agents - Cancer Research
  4. Anti-Proliferative Agents - Antitumor Agents
  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. I-N - 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. C13 to C14 - Ketones
  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. C11 to C12
  1. Life Science 生命科学
  2. Biochemistry / Glyco-Chemistry
  3. Terpenes

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