CAS 116-53-0 MFCD00002669-2-Methyl butyric acid 2-甲基丁酸 TAO{mole}

2-Methyl butyric acid 2-甲基丁酸

CAS 116-53-0 MFCD00002669

化学结构图

SMILES: CCC(C)C(=O)O

化学属性

Mol. Formula	C5H10O2
Mol. Weight	102.13
Refractive index	n20/D 1.405(lit.)
Density	0.936
Flash Point	74°C
TSCA	Yes
Boiling Point	176-177°C at 760 mmHg
Vapor Pressure	0.5 mmHg ( 20 °C)
Appearance	无色液体。沸点177℃，84℃（2.8kPa），相对密度（20/17℃）0.938，折光率（nD20）1.4055。溶于水、乙醇、乙醚。无色半透明液体，具有干酪和果香味，密度 0.936,熔点 -70°C,沸点 176-177°C ,折射率 1.4045-1.4065,闪点 77°C,水溶性 45 g/L (20°C)
Melting Point	-70 °C
Solubility	45 g/L (20 °C)

别名和识别编码

Chemical Name	2-Methyl butyric acid
MDL Number	MFCD00002669
CAS Number	116-53-0
Reaxys-RN	1098537
Beilstein Registry Number	1098537
PubChem Substance ID	8314
EC Number	204-145-2
Synonym	DL-2-Methylbutyric acid {LY} DL-2-Methylbutyric acid {} {LY} DL-2-Methylbutyric acid {} {} {LY} DL-2-Methylbutyric acid {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methylbutyric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} DL-2-Methyl
Chemical Name Translation	2-甲基丁酸
LabNetwork Molecule ID	LN00226157
InChI	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
Canonical SMILES	CC(C(=O)O)CC

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安全信息

RTECSEK7897000

UN Number 3265 UN3265

Signal word Danger

Precautionary statements

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。
P234 Keep only in original container. 只保留在原来的容器中。
P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
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
P301+P330+P331
P301+P330+P331+P310
P302+P352
P303+P361+P353
P303+P361+P353+P310+P363
P304+P340
P304+P340+P310
P305+P351+P338
P305+P351+P338+P310
P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
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。
P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
P330 Rinse mouth. 漱口
P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
P370+P378
P390 Absorb spillage to prevent material damage. 吸收溢出物，防止重大损害。
P403+P235
P404 Store in a closed container. 贮存于密闭容器中。
P405 Store locked up. 上锁保管。
P501 Dispose of contents/container to..… 处理内容物/容器.....

Hazard statements

H227 Combustible liquid 可燃液体
H290 May be corrosive to metals 可能腐蚀金属。
H302 Harmful if swallowed 吞食有害
H302+H312
H312 Harmful in contact with skin 皮肤接触有害
H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
H318 Causes serious eye damage 严重伤害眼睛

Risk Statements

R21/22 Harmful in contact with skin and if swallowed 皮肤接触和不慎吞咽有害
R34 Causes burns 会导致灼伤
R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性

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；
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；

GHS Symbol

WGK Germany1

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

Packing GroupII

Hazard Codes 8 C

Hazard Class8

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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 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           : 1460 uL/kg
TOXIC EFFECTS :
   Sense Organs and Special Senses (Olfaction) - effect, not otherwise
   specified
   Behavioral - ataxia
   Gastrointestinal - other changes
REFERENCE :
   ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology,
   Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128)  V.1-
   1990-  Volume(issue)/page/year: 1,171,1992

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1870 uL/kg
TOXIC EFFECTS :
   Gastrointestinal - changes in structure or function of salivary glands
   Gastrointestinal - hypermotility, diarrhea
   Musculoskeletal - other changes
REFERENCE :
   ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology,
   Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128)  V.1-
   1990-  Volume(issue)/page/year: 1,171,1992

其他信息

含量分析:准确称取试样的1.0g，移入一盛有75～100ml水的250ml三角烧瓶中，加酚酞试液，用0.5mol/L氢氧化钠液滴定至开始出现粉红色并保持15s。每mL0.5mol/L氢氧化钠液相当于本品51.06mg。
方法一:2-氯丁烷制成格氏试剂，再与二氧化碳反应，反应混合物用25%硫酸解，生成2-甲基丁酸。收率76-86%。
用途二:GB 2760--1996规定为允许使用的食品用香料。用于配制乳酪、奶油、巧克力等香精。
参考质量标准:FCC，1996；FAO/WHO，1998 含量 ≥98.0% 折射率(n D 20 ) 1.404～1.408 相对密度(d 25 25 ) 0.932~0.936 醇中溶解度 lml溶于1mL 95%乙醇
Acros Organics:2-甲基丁酸 DL-2-Methylbutyric acid, 98%(116-53-0)
2-甲基丁酸价格(试剂级):更新日期产品编号产品名称包装价格 2014/06/02 M0181 DL-2-甲基丁酸 DL-2-Methylbutyric Acid 500ML 708元 2014/06/02 M0181 DL-2-甲基丁酸 DL-2-Methylbutyric Acid 25ML 223元 2010/06/21 185641000 2-甲基丁酸 DL-2-Methylbutyric acid 98% 100 GR 581元
Sigma Aldrich:116-53-0(sigmaaldrich)
上游原料:杂醇油 --> 甲基乙基丙二酸
毒性:可安全用于食品(FDA，§172．515，1994)。
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） 2-甲基丁酸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
MSDS 信息:DL-2-Methylbutyric acid(600-07-7).msds
使用限量:FEMA(mg/kg)：软饮料0.5；冷饮1.0；糖果5.0。
TCI Shanghai:DL-2-甲基丁酸 DL-2-Methylbutyric Acid,>;95.0%(GC)(T)(116-53-0)
FEMA:2695
Alfa Aesar:2-甲基丁酸,98% 2-Methylbutyric acid, 98%(116
F:13
上游原料:格氏试剂 --> 2-甲基丁酸 -->
图谱信息:2-甲基丁酸(116-53-0)质谱(MS) 2-甲基丁酸(116-53-0)核磁图( 1 HNMR) 2-甲基丁酸(116-53-0)红外图谱(IR1) 2-甲基丁酸(116-53-0)红外图谱(IR2)
2-甲基丁酸价格(试剂级):更新日期产品编号产品名称包装价格 2011/04/16 M0181 DL-2-甲基丁酸 DL-2-Methylbutyric Acid 500ML 1020元 2011/04/16 M0181 DL-2-甲基丁酸 DL-2-Methylbutyric Acid 25ML 320元 2010/06/21 185641000 2-甲基丁酸 DL-2-Methylbutyric aci
方法一:由杂醇油氧化而得。由甲基乙基丙二酸
Sigma Aldrich:600-07-7(sigmaaldrich)
MSDS 信息:2-Methyl butyric acid(11
MOL 文件:116-53-0.mol
用途一:有机合成中间体。
用途一:用于调配食用、烟用和日化香精
上游原料:格氏试剂 --> 2-甲基丁酸 --> 氯代仲丁烷