N-Butyl Propionate 丙酸正丁酯

CAS 590-01-2 MFCD00009448

化学结构图

590-01-2
SMILES: CCCCOC(=O)CC

化学属性

Mol. FormulaC7H14O2
Mol. Weight130.19
Refractive index1.3990 to 1.4020
Boiling Point146°C
Density0.875
Flash Point42°C(lit.)
TSCAYes
Autoignition Point799 °F
Vapor Density4.5 (vs air)
Melting Point-75 ºC
Solubility0.2 G/100 ML (20 ºC)
Appearance 无色液体,有苹果香味。 微溶于水,与乙醇、乙醚等有机溶剂混溶。

别名和识别编码

Chemical NameN-Butyl Propionate
CAS Number590-01-2
PubChem Substance ID11529
EC Number209-669-5
MDL NumberMFCD00009448
Beilstein Registry Number2(4)708
Reaxys-RN1700932
Merck Number1587
Synonym 1-butyl propanoate 1-butylpropanoate BUTYL PROPIONATE BUTYL PROPIONATE 98+% Butyl ester of propanoic acid Butyl propanoate Butyl propionate Butylpropanoat Butylpropionat C7H14O2 (propionic acid butyl ester) FEMA 2211 N-BUTYL PROPIONATE PROPIONIC ACID BUTYL ESTER PROPIONIC ACID N-BUTYL ESTER Propanoic acid, butyl ester Propanoicacid,butylester Propanoicacidbutylester Propansyre butylester(=butylpropionat) Propansäurebutylester Propionic acid butyl ester Propionic acid n-butyl ester Propionic acid, butyl ester Propionsäure-n-butylester Propionsäurebutylester butylpropanoate n-but
Chemical Name Translation丙酸正丁酯
Wiswesser Line Notation4OV2
LabNetwork Molecule IDLN00196525
InChIInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
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分类

  • {uni_hamburg} no charge; ester; 1fragment
  • {Chemicalbook} 食品添加剂: 食用香料(增香剂): 天然等同香料和人造香
  • Building Blocks, C6 to C7, Carbonyl Compounds, Chemical Synthesis, Esters, Organic Building Blocks
  • {SNA} A-B, A-D, Alphabetical Listings, Flavors and Fragrances, Kosher Certified Products
  • {SNA} A-B, A-D, Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Kosher Certified Products

相关文献及参考

  • Merck 14 ,1587
  • Beil. 2 ,241
  • Arctander , 519 / FT-IR 2 (1), 955:C / FT-NMR 1 (1), 905:A / Fenaroli , 216 / RegBook 19 (1), 687:C / RegBook 1 (1), 687:C / Sax 6 , 599 / Structure Index 1 , 103:C:8 / Vapor Phase 3 , 612:B
  • Short: II/27B Title: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Author: Kumar, M.; Gupta, R. Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27B Year: 2008 Keyword: diamagnetic susceptibility; organic compounds ISBN: 978-3-540-44359-9 (print) ISBN: 978-3-540-45860-9 (online) Internet Resource: doi:10.1007/978-3-540-45860-9 RefComment: VIII, 503 p. With CD-ROM., Hardcover RefComment: Written for: Scientists and researchers in the fields of physics, chemistry, materials science RefComment: Supplement and Revised Editon to II/16 Abstract: The volume II/27 has been divided into three subvolumes according to the classes of compounds: Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of organic compounds, oils, paraffins and polyethylenes; Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of organic compounds. The data presented in this volume are based on the literature survey of the chemical abstracts up to 2005. The calculated values of diamagnetic susceptibility of organic compounds in the present subvolume II/27B are presented along with their experimental values. They have been calculated with the use of structural parameters in structural formula by using different theoretical methods available in the literature.
  • Short: II/5 Title: Molecular Acoustics Author: Schaaffs, W. Editor: Hellwege, K.-H.; Hellwege, A.M. Source: Landolt-Börnstein, New Series Volume: II/5 Year: 1967 ISBN: 3-540-03897-3 ISBN: 978-3-540-03897-9 Internet Resource: DOI:10.1007/b19950 RefComment:

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Signal word Danger
Safety Statements
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触;
Risk Statements
  • R10 Flammable 易燃
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
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。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P241+P242+P243
  • P242 Use only non-sparking tools. 只能使用无火花工具。
  • P243 Take precautionary measures against static discharge. 采取预防措施,防止静电放电。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P262 Do not get in eyes, on skin, or on clothing. 不要接触眼睛,皮肤或衣服。
  • 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+P332+P313+P362+P364
  • P303+P361+P353
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P332+P313
  • P337+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
  • P370+P378
  • P403+P235
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
RTECSUE8245000
UN Number 1914 UN 1914 3/PG 3
Packing GroupIII
Hazard Class3
Hazard Codes Xi
Storage condition Flammables area
Warnings 危化品目录(2015) 危险化学品
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >14 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
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: 1,192,1992

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 5 gm/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: 18,661,1980

其他信息

  • 毒性分级:低毒
  • 使用限量:FEMA(mg/kg):软饮料4.0;冷饮5.2;糖果25.0;焙烤制品27.0。 FDA,§172.515:适量为限。
  • 毒性:GRAS(FEMA)。 LD 50 >5.0g/kg(大鼠,经口)。
  • Alfa Aesar:正丁基丙酸酯,99% n-Butyl propionate, 99%(590-01-2)
  • 用途二:食品用香料。主要用于配制醚香和香蕉类香精。也用于烟草香精。
  • 用途一:是硝酸纤维素、天然及合成树脂的溶剂,可作漆用溶剂,还用于香精制造
  • TCI Shanghai:丙酸丁酯 Butyl Propionate,>;99.0%(GC)(590-01-2)
  • 急性毒性:口服- 大鼠 LD50: 5000 毫克/ 公斤
  • MOL 文件:590-01-2.mol
  • 方法一:由丙酸与正丁醇在浓硫酸或对甲苯磺酸存在下酯化而成。
  • 类别:易燃液体
  • 刺激数据:皮肤- 兔子 500 毫克/ 24小时 中度; 眼睛- 兔子 100 毫克 重度
  • 方法二:由丁醇和丙酸反应而得。将丙酸、丁醇和硫酸一起加热回流5h,冷后用碳酸钠中和至pH7-8,分去水层,用无水碳酸钾干燥,过滤分馏收集145-147℃为成品。
  • 蒸气密度:4.5 (vs air)
  • 图谱信息:丙酸丁酯(590-01-2)红外图谱(IR1) 丙酸丁酯(590-01-2)Raman光谱 丙酸丁酯(590-01-2)核磁图( 13 CNMR) 丙酸丁酯(590-01-2)核磁图( 1 HNMR) 丙酸丁酯(590-01-2)质谱(MS) 丙酸丁酯(590-01-2)红外图谱(IR2)
  • 可燃性危险特性:遇明火、高温、氧化剂易燃; 燃烧产生刺激烟雾
  • Sigma Aldrich:590-01-2(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) 丙酸丁酯 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
  • 丙酸丁酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 P0502 丙酸丁酯 Butyl Propionate 500ML 730元 2014/06/02 P0502 丙酸丁酯 Butyl Propionate 25ML 270元 2010/06/21 269482500 丙酸丁酯 n-Butyl propionate 99+% 250 ML 492元
  • Acros Organics:丙酸正丁酯 n-Butyl propionate, 99+%(590-01-2)
  • 用途三:用作硝酸纤维素,天然和合成树脂类的溶剂,可作漆用溶剂。还用于香精制造。
  • FEMA:2211
  • 下游产品:吡氟禾草隆 --> 呋霜灵
  • 储运特性:库房通风低温干燥; 与氧化剂分开存放
  • 灭火剂:干粉、二氧化碳、泡沫
  • 参考质量标准:FAO/WHO,1997 含量(GT-10-4) ≥96.0% 酯值(OT-4) ≤1.0 折射率(n D 20 ) 1.3975~1.4045 相对密度(d 25 25 ) 0.868~0.8825
  • 上游原料:碳酸钾 --> 对甲苯磺酸 --> 正丁醇

系列性分类


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