Methyl 2-Octynoate 2-辛炔酸甲酯

CAS 111-12-6 MFCD00009530

化学结构图

111-12-6
SMILES: CCCCCC#CC(=O)OC

化学属性

Mol. FormulaC9H14O2
Mol. Weight154.21
Refractive index1.4450 to 1.4480
Boiling Point217-220°C at 760 mmHg
Density0.92
Flash Point100°C(lit.)
TSCAYes
Appearance 无色至微黄色液体。呈不舒适的气味，稀释后呈强烈青草叶子、紫罗兰和酒及浆果香气。沸点217℃，闪点89℃。溶于乙醇、大多数非挥发性油和矿物油，微溶于丙二醇，不溶于水和甘油。
Melting Point89°C

别名和识别编码

Chemical NameMethyl 2-Octynoate
MDL NumberMFCD00009530
CAS Number111-12-6
Synonym Methyl 2-Octynoate {LY} Methyl 2-Octynoate {} {LY} Methyl 2-Octynoate {} {} {LY} Methyl 2-Octynoate {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Methyl 2-Octynoate {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {
PubChem Substance ID24856766
EC Number203-836-6
Beilstein Registry Number1756887
Reaxys-RN1756887
Chemical Name Translation2-辛炔酸甲酯
Wiswesser Line Notation6UU1VO1
LabNetwork Molecule IDLN00224321
Canonical SMILESCCCCCC#CC(OC)=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} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, I-N, Kosher Certified Products, L-M, M-N
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products,

相关文献及参考

  • Beilstein:2(4)1715
  • Short: EINECS
  • Short: III/35C1
  • Short: IV/20B

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H315 Causes skin irritation 会刺激皮肤
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSRI2735000
Signal word Warning
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R38 Irritating to skin 刺激皮肤
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
Hazard Codes 3 Xn
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • 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。
  • P301+P312+P330
  • P302+P350
  • P305+P351+P338
  • 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。
  • P332+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Packing GroupIII
UN Number 1993 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 3300 mg/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: 17,375,1979

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1530 mg/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: 17,375,1979

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • 上游原料:庚醛
  • Alfa Aesar:2-辛酸甲酯,98+% Methyl 2-octynoate, 98%(111-12-6)
  • 辛酸甲酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 O0239 2-辛炔酸甲酯 Methyl 2-Octynoate 25ML 526元 2010/05/25 B21242 2-辛酸甲酯, 98+% Methyl 2-octynoate, 98% 25g 451元 2010/05/25 B21242 2-辛酸甲酯, 98+% Methyl 2-octynoate, 98% 100g 1200元
  • TCI Shanghai:2-辛炔酸甲酯 Methyl 2-Octynoate,>;97.0%(GC)(111-12-6)
  • 参考质量标准:FCC，1996 含量 ≥96.0% 折射率(n D 20 ) 1.146～1.449 相对密度(d 25 25 ) 0.919～0.924 酸值(OT-4) ≤1.0 氯化物试验(OT-13) 阴性 醇中溶解度lmI溶于5mL 70%乙醇中
  • Sigma Aldrich:111-12-6(sigmaaldrich)
  • 图谱信息:辛酸甲酯(111-12-6)核磁图( 1 HNMR) 辛酸甲酯(111-12-6)红外图谱(IR1) 辛酸甲酯(111-12-6)质谱(MS) 辛酸甲酯(111-12-6)核磁图( 13 CNMR)
  • 毒性:GRAS(FEMA)。 LD50 1530 mg/kg(大鼠，经口)。
  • 辛酸甲酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/04/16 O0239 2-辛炔酸甲酯 Methyl 2-Octynoate 25ML 582元 2010/05/25 B21242 2-辛酸甲酯, 98+% Methyl 2-octynoate, 98% 25g 451元 2010/05/25 B21242 2-辛酸甲酯, 98+% Methyl 2-octynoate, 98% 100g 1200元
  • 含量分析:按酯测定法(OT-18)中的方法--N定。所取试样量为1 g。计算中的当量因子(g)取77.11。 或按气相色谱法(GT一10—4)中用非极性柱方法测定。
  • FEMA:2729
  • 用途一:GB 2760--1996规定为允许使用的香料。主要用以配制黄瓜、香蕉、草莓、桃、梨、薄荷、甜瓜、牛奶、浆果类和酒类等香精。
  • 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） 庚炔羧酸甲酯 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:由庚醛经庚炔，得辛炔酸，然后再酯化而得。
  • 使用限量:FEMA(mg/kg)：软饮料0.15；冷饮0.30；糖果1.4；焙烤食品1.4；布丁类1.7；胶姆糖13～20；果冻0.23。 适度为限(FDA§172．515，2000)．
  • MOL 文件:111-12-6.mol
  • 强烈的不愉快气息，稀释后有类似紫罗兰香气。 溶于大多数非挥发性油和矿物油，微溶于丙二醇，不溶于水和甘油。

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. M-N - Alphabetical Listings
  1. Chemical Synthesis 化学合成
  2. Chemical Biology 生物化学
  3. Conjugation Chemistry: Azides, Alkynes 共轭化学 (叠氮化物，炔烃等)
  4. Functionalized Alkynes 功能性炔烃
  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. Esters - Carbonyl Compounds
  6. C8 to C9 - Esters
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Chemicals by Class 化学分类法
  4. Acetylenes 炔烃

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