4-Methylvaleric acid 4-甲基戊酸

CAS 646-07-1 MFCD00002803

化学结构图

646-07-1
SMILES: CC(C)CCC(=O)O

化学属性

Mol. FormulaC6H12O2
Mol. Weight116.16
Boiling Point200.5 °C
TSCAT
Melting Point-33 °C
Density0.923
Refractive index1.4130 to 1.4160
Flash Point97°C(lit.)
Solubility不溶

别名和识别编码

Chemical Name4-Methylvaleric acid
CAS Number646-07-1
Alfabeta NameMETHYLPENTANOICACID 4-
MDL NumberMFCD00002803
Synonym 4-Methylpentanoic acid {LY} 4-Methylpentanoic acid {} {LY} 4-Methylpentanoic acid {} {} {LY} 4-Methylpentanoic acid {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpentanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Methylpe
EC Number211-464-0
Beilstein Registry Number1741912
PubChem Substance ID87572755
Reaxys-RN1741912
Chemical Name Translation4-甲基戊酸
Wiswesser Line NotationQV2Y1&1
LabNetwork Molecule IDLN00116433
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Canonical SMILESCC(C)CCC(O)=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} Building Blocks, C6, Carbonyl Compounds, Carboxylic Acids,

产品应用

  • 可用于芝士香精的调配。

相关文献及参考

  • Short: IV/15A
  • Beilstein: 2,IV,944
  • Short: III/38B

安全信息

Warnings STENCH, CORROSIVE
RTECSNR2975000
Packing GroupIII
UN Number 2810
Risk Statements
  • R21 Harmful in contact with skin 与皮肤接触有害
  • R38 Irritating to skin 刺激皮肤
Safety Statements
  • S25 Avoid contact with eyes 避免眼睛接触；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
  • 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 Germany3
Hazard statements
  • H303 May be harmfully swallowed 吞食可能有害
  • H311 Toxic in contact with skin 皮肤接触中毒
  • 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
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • 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。
  • P302+P352+P312+P361+P364
  • P305+P351+P338+P337+P313
  • 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
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Hazard Codes 6.1 Xn Xn,C
Hazard Class6.1 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 1050 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   UCDS** Union Carbide Data Sheet.  (Union Carbide Corp., 39 Old Ridgebury
   Rd., Danbury, CT 06817)  Volume(issue)/page/year: 2/4/1959

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 2050 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   UCDS** Union Carbide Data Sheet.  (Union Carbide Corp., 39 Old Ridgebury
   Rd., Danbury, CT 06817)  Volume(issue)/page/year: 2/4/1959

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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • Sigma Aldrich:646-07-1(sigmaaldrich)
  • 上游原料:一氧化碳 --> 3-甲基-1-丁烯
  • 使用限量:FEMA(mg/kg)：无醇饮料、冷冻甜食(冰淇淋等)、胶姆糖，10.0；糖果2.0；焙烤食品、乳及乳制品、调味品，40.0；肉、肉香肠、汤料，20.0。
  • 用途二:可用于芝士香精的调配。
  • 用途一:食用香料。
  • MSDS 信息:4-甲基戊酸(646-07-1).msds
  • 含量分析:准确称取试样约2.0g，移入一盛有75～100ml水的250ml三角烧瓶中，加酚酞试液(TS-167)，用0.5mol/L NaOH进行滴定，每毫升0.5mol/L NaOH相当于4-甲基戊酸58.08mg。
  • F:13
  • 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） 异己酸 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
  • MOL 文件:646-07-1.mol
  • 4-甲基戊酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 M0750 4-甲基戊酸 4-Methylvaleric Acid 25ML 449元 2014/06/02 M0457 4-甲基戊酸(含3-甲基戊酸) 4-Methylvaleric Acid (contains 3-Methylvaleric Acid) 25ML 377元 2014/06/02 M0750 4-甲基戊酸 4-Methylvaleric Acid 500ML 3790元
  • 海关编码:29159080
  • TSCA:T
  • 图谱信息:4-甲基戊酸(646-07-1)红外图谱(IR2) 4-甲基戊酸(646-07-1)红外图谱(IR1) 4-甲基戊酸(646-07-1)Raman光谱
  • Acros Organics:异己酸(4-甲基戊酸) 4-Methylvaleric acid, 99%(646-07-1)
  • TCI Shanghai:4-甲基戊酸(含3-甲基正戊酸) 4-Methylvaleric Acid (contains 3-Methylvaleric Acid),>;75.0%(GC)(646-07-1)
  • 参考质量标准:FCC，1997 含量 ≥98.0% 折射率 1.412～1.417 相对密度0.916～0.923 醇中溶解度 lml溶于lmL95%乙醇
  • 下游产品:14-甲基十五烷酸
  • Alfa Aesar:4-甲基戊酸,99% 4-Methylvaleric acid, 99%(646-07-1)
  • FEMA:3463
  • 方法一:由异戊烯与甲醛反应而得。 由异戊烯与一氧化碳、氢气用UCC法催化加压合成后再氧化而成。
  • 外观性质:无色液体。
  • 毒性:GRAS(FEMA)。

系列性分类

  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Organic Acids - Synthetic Reagents
  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. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - 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. Carboxylic Acids - Carbonyl Compounds
  6. C6 - Carboxylic Acids
  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. Carboxylic Acids
  6. C13 to C42+

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