Valeric acid 正戊酸

CAS 109-52-4 MFCD00004413

化学结构图

109-52-4
SMILES: CCCCC(=O)O

化学属性

Mol. FormulaC5H10O2
Mol. Weight102
Autoignition Point707 °F
Density0.939
Refractive index1.4070 to 1.4110
Vapor Density3.5 (vs air)
Boiling Point185
Vapor Pressure0.15 mmHg ( 20 °C)
Melting Point-19
Flash Point96°C(lit.)
TSCAYes
Solubility溶于水，溶于乙醇、乙醚。
Stability对湿度敏感

别名和识别编码

Chemical NameValeric acid
MDL NumberMFCD00004413
CAS Number109-52-4
Synonym 1-BUTANECARBOXYLIC ACID 1-Butanecarboxylic acid; Pentanoic acid 1-pentanoic acid Baldriansαure Butanecarboxylic acid CARBOXYLIC ACID C5 N-PENTANOIC ACID N-VALERIC ACID NA 1760 PENTANE ACID PENTANOIC ACID PENTANOIC-2,2-D2 ACID Pentanoic acid Propylacetic acid RARECHEM AL BO 0179 VALERIANIC ACID VALERIC ACID acidevalerique butanecarboxylicacid kyselinavalerova n-Pentanoic acid n-Valeric acid n-Valeric acid, Pentanoic acid 丙基乙酸 戊酸 戊酸 正戊酸 戊酸,缬草酸,丙基乙酸 正穿心排草酸 缬草酸
EC Number203-677-2
Beilstein Registry Number969454
PubChem Substance ID7991
Merck Number9904
Alfabeta NamePENTANOICACID
Reaxys-RN969454
Chemical Name Translation正戊酸
Wiswesser Line NotationQV4
LabNetwork Molecule IDLN00182791
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
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分类

  • {SA} Biochemicals and Reagents, Building Blocks, C1 to C5, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis,
  • {SNA} Biochemicals and Reagents, Building Blocks, C1 to C5, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Fatty Acids and conjugates, Fatty Acyls, Ginkgo biloba, Humulus lupulus (Hops), Lavandula angustifolia (Lavendar tea), Ocimum basilicum (Basil), Organic Building Blocks, Panax ginseng, Phytochemicals by Plant (Food/Spice/Herb), Sambucus nigra (Elderberry), Straight Chain Fatty Acids, Vaccinium macrocarpon (Cranberry),
  • {Chemicalbook} 食品添加剂: 食用香料（增香剂）: 天然
  • {SNA} Bioc

产品应用

  • 有机合成基础原料，广泛应用于香料、医药、润滑剂、增塑剂等行业。

相关文献及参考

  • Merck:14,9904
  • Merck:14,9904 Beilstein:2,299
  • [1]. Mizuno N, et al. Pentanoic acid induces thymic stromal lymphopoietin production through Gq/11 and Rho-associated protein kinase signaling pathway in keratinocytes. Int Immunopharmacol. 2017 Sep;50:216-223.

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H290 May be corrosive to metals 可能腐蚀金属。
  • H302+H332
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
  • H412 Harmfutoaquaticlifewithlonglastingeffects 对水生生物有害并具有长期影响。
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSYV6100000
Precautionary statements
  • 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。
  • 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。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • 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。
  • P303+P361+P353
  • P303+P361+P353+P310+P363
  • P304+P340+P310
  • P305+P351+P338
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Packing GroupIII
UN Number 1760 3265 UN3265
Risk Statements
  • R34 Causes burns 会导致灼伤
  • R52/53
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；
  • 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）；
  • S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
Hazard Codes 8 C
Warnings IRRITANT 危化品目录(2015) 危险化学品
Storage condition 密封保存。
Hazard Class8 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 3590 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPPMAB Journal of Pharmacy and Pharmacology.  (Pharmaceutical Soc. of Great
   Britain, 1 Lambeth High St., London SEI 7JN, UK)  V.1-    1949-
   Volume(issue)/page/year: 21,85,1969

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1290 mg/kg
TOXIC EFFECTS :
   Behavioral - altered sleep time (including change in righting reflex)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
   APTOA6 Acta Pharmacologica et Toxicologica.  (Copenhagen, Denmark)  V.1-59,
   1945-86.  For publisher information, see PHTOEH  Volume(issue)/page/year:
   18,141,1961

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 3590 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPPMAB Journal of Pharmacy and Pharmacology.  (Pharmaceutical Soc. of Great
   Britain, 1 Lambeth High St., London SEI 7JN, UK)  V.1-    1949-
   Volume(issue)/page/year: 21,85,1969

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 4100 mg/m3/2H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single
   Exposure," Izmerov, N.F., et al., Moscow, Cent

其他信息

  • Alfa Aesar:戊酸,99% Valeric acid, 99%(109-52-4)
  • 方法二:正戊醇经电解氧化而得。也可用甲酸与1-丁烯反应生成正戊酸。
  • 毒性分级:中毒
  • MOL 文件:109-52-4.mol
  • MSDS 信息:(正)戊酸(109-52-4).msds
  • 灭火剂:泡沫、干粉、二氧化碳、砂土、1211
  • 下游产品:1-戊醇 --> 戊醛 --> 戊腈 --> 戊酸乙酯 --> 2-溴戊酸 --> 香草酸 --> 戊酰氯 --> 戊酸丁酯 --> 环己基戊酸烯丙酯
  • 正戊酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30191428 正戊酸 500ml 62.8元 2011/08/23 XN400116 正戊酸 5ml 31.25元 2011/08/23 xp400169 正戊酸 5ml 55元
  • 含量分析:准确称取试样1500mg，溶于预经用0.1mol/L氢氧化钠液中和[用酚酞试液(TS-167)作指示剂的50%异丙醇100ml中。用0.5mol/L氢氧化钠液滴定至粉红色终点。每毫升0.5mol/L氢氧化钠液相当于戊酸(C5H10O2)51.07mg。
  • 储运特性:包装完整、轻装轻卸; 库房通风、远离明火、高温、与氧化剂、碱分开存放
  • 方法一:由正戊醇氧化而得。 由溴丁烷与氰化钠反应得丁腈，再皂化而成。
  • 上游原料:1-戊醇 --> 溴丁烷 --> 丁腈
  • TCI Shan
  • 类别:易燃液体
  • 外观性质:无色液体, 有令人不愉快的气味。
  • 用途二:香料。主要用以配制奶油、干酪、奶油硬糖、草莓和朗姆酒等香精。
  • 蒸气压:0.15 mm Hg ( 20 °C)
  • F:13
  • FEMA:3101
  • 蒸气密度:3.5 (vs air)
  • 用途一:主要用于制备正戊酸酯
  • 图谱信息:正戊酸(109-52-4)红外图谱(IR1) 正戊酸(109-52-4)核磁图( 1 HNMR) 正戊酸(109-52-4)质谱(MS) 正戊酸(109-52-4)核磁图( 13 CNMR)
  • 可燃性危险特性:遇明火、高温、强氧化剂可燃; 燃烧排放刺激烟雾
  • 有不愉快气味。溶于30份水，易溶于醇和醚。有毒，半数致死量（小鼠，静脉）1290±53mg/kg。有腐蚀性。
  • 毒性:GRAS(FEMA)。 LD 50 600mg/kg(小鼠，经口)。
  • 海关编码:29156090
  • 用途四:有机合成基础原料，广泛应用于香料、医药、润滑剂、增塑剂等行业。
  • 使用限量:FEMA(mg/kg)：软饮料1.2；冷饮1.8；糖果2.5；焙烤食品8.0。 适度为限(FDA§172．515，2000)。
  • 急性毒性:口服- 小鼠 LD50: 600 毫克/ 公斤
  • Acros Organics:正戊酸 Valeric acid, 99%(109-52-4)
  • 参考质量标准:FCC，1997 含量 ≥99.0% 折射率(n D 20 ) 1.405～1.412 相对密度(d 25 25 ) 0.935～0.940
  • Sigma Aldrich:109-52-4(sigmaaldrich)
  • 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） 戊酸 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
  • 用途三:主要用于生产戊酸酯，作香料的原料。雌激素药雌二醇戊酸酯及消毒剂的原料。

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. Kosher Certified Products - Flavors and Fragrances
  4. O-Z - Kosher Certified Products
  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. Q-Z - Alphabetical Listings
  1. Life Science 生命科学
  2. Nutrition Research 营养研究
  3. Phytochemicals by Plant (Food/Spice/Herb) - Nutrition Research
  4. Ocimum basilicum (Basil) - Phytochemicals by Plant (Food/Spice/Herb)
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. V - Alphabetic
  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. C1 to C5 - 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 - Carbonyl Compounds
  6. C1 to C5 - Carboxylic Acids
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Food & Beverage Standards - Chromatography
  5. FA/FAME/Lipids/Steroids - Food & Beverage Standards
  6. Free Fatty Acids - FA/FAME/Lipids/Steroids
  7. Neats - Free Fatty Acids
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Food & Beverage Standards - Chromatography
  5. Nutraceuticals - Food & Beverage Standards
  6. Flavors and Fragrances - Nutraceuticals
  7. Substance Classification - Flavors and Fragrances
  8. Acid - Substance Classification
  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
  1. Life Science 生命科学
  2. Biochemicals and Reagents
  3. Lipids
  4. Fatty Acids
  5. Saturated fatty acids and derivatives
  6. Hydroxy fatty acids
  1. Medical Research Areas
  2. Cytosketetal Signaling
  3. ROCK  (Rho相关蛋白激酶)
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)