CAS 79-77-6 MFCD00001549-4-(2,6,6-Trimethyl-1-Cyclohexenyl)-3-Buten-2-One β-紫罗酮 TAO{mole}

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

SMILES: CC(=O)C=CC1=C(C)CCCC1(C)C

化学属性

Mol. Formula	C13H20O
Mol. Weight	192.30
Refractive index	1.5190 to 1.5220
Boiling Point	126-128 °C at 12 mmHg
Density	0.945
Flash Point	112°C(lit.)
TSCA	Yes
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 Name	4-(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 Number	79-77-6
PubChem Substance ID	638014
EC Number	201-224-3
Beilstein Registry Number	1909544
MDL Number	MFCD00001549
Reaxys-RN	1909544
Merck Number	5056
Chemical Name Translation	β-紫罗酮
InChIKey	PSQYTAPXSHCGMF-BQYQJAHWSA-N
LabNetwork Molecule ID	LN00195908
InChI	InChI=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 SMILES	CC(/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

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

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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room tempe

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)。