CAS 111-12-6 MFCD00009530-Methyl 2-octynoate 2-辛炔酸甲酯 TAO{mole}

Methyl 2-octynoate 2-辛炔酸甲酯

CAS 111-12-6 MFCD00009530

化学结构图

SMILES: CCCCCC#CC(=O)OC

化学属性

Mol. Formula	C9H14O2
Mol. Weight	154.21
Refractive index	1.4450 to 1.4480
Boiling Point	217-220°C at 760 mmHg
Density	0.92
Flash Point	100°C(lit.)
TSCA	Yes
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 Point	89°C

别名和识别编码

Chemical Name	Methyl 2-octynoate
MDL Number	MFCD00009530
CAS Number	111-12-6
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 ID	24856766
EC Number	203-836-6
Beilstein Registry Number	1756887
Reaxys-RN	1756887
Chemical Name Translation	2-辛炔酸甲酯
Wiswesser Line Notation	6UU1VO1
LabNetwork Molecule ID	LN00224321
Canonical SMILES	CCCCCC#CC(OC)=O

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品牌质保精细包装现货库存一流品牌服务

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。