Heptyl Butyrate 丁酸庚酯

CAS 5870-93-9 MFCD00048908

化学结构图

5870-93-9
SMILES: CCCCCCCOC(=O)CCC

化学属性

Mol. FormulaC11H22O2
Mol. Weight186.29
Refractive indexn20/D 1.4215(lit.)
Boiling Point225-226 °C(lit.)
Density0.864 g/mL at 25 °C(lit.)
Melting Point-58 °C(lit.)
Flash Point195 °F
Appearance 无色液体。呈春黄菊和甜的新绿茶香气。沸点226℃或105℃(1333Pa),熔点-58℃。溶于乙醇和丙二醇,不溶于水。 天然品存在于新鲜苹果、烤牛肉和新鲜李等中。

别名和识别编码

Chemical NameHeptyl Butyrate
Synonym Heptyl Butyrate {LY} Heptyl Butyrate Heptyl butanoate Heptyl butyrate Heptylbutyrat N-HEPTYL BUTYRATE butanoicacid,heptylester butyric acid heptyl ester butyricacid,heptylester heptylbutanoate n-Heptyl butanoate n-Heptyl n-butyrate {} {LY} Heptyl Butyrate {} {} {LY} Heptyl Butyrate {} {} {} {LY} Heptyl Butyrate {} {} {} {} {Chemicalbook} HETYL BUTYRATE, NATURAL {} {} {} {} {} {Chemicalbook} HETYL BUTYRATE {} {} {} {} {} {} {Chemicalbook} HEPTYL-N-BUTYRATE {} {} {} {} {} {} {} {Chemicalbook} HEPTYL BUTYRATE 98+% {} {} {} {} {} {} {} {} {Chemicalbook} HEPTYL BUTYRATE {} {} {} {} {} {} {} {} {} {Chemicalbook} FEMA 2549 {} {} {} {} {} {} {} {} {} {} {Chemicalbook} Butyric acid, heptyl ester {} {} {} {} {} {} {} {} {} {} {} {Chemicalbook} 1-HEPTYLBUTYRATE {} {} {} {} {} {} {} {} {} {} {} {} {uni_hamburg} 丁酸庚酯
MDL NumberMFCD00048908
CAS Number5870-93-9
PubChem Substance ID62592
EC Number227-526-5
Chemical Name Translation丁酸庚酯
Beilstein Registry Number1760253
LabNetwork Molecule IDLN04683618
InChIInChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
Canonical SMILESCCCCCCCOC(=O)CCC
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分类

  • {uni_hamburg} no charge; ester; 1fragment
  • {SNA} Alphabetical Listings, E-H, Flavors and Fragrances, G-H, Kosher Certified Products
  • {SNA} Alphabetical Listings, Certified Food Grade Products, E-H, Flavors and Fragrances, G-H, H-J, Kosher Certified Products
  • {Chemicalbook} 食品添加剂: 食用香料(增香剂): 天然等同香料和人造香

相关文献及参考

  • Short: EINECS Title: EINECS (Europ
  • Short: III/38B Title: Refractive Indices of Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/38B Year: 1996 Keyword: organic compounds; refractive index; liquids ISBN: 3-540-60596-7 ISBN: 978-3-540-60596-6 Internet Resource: DOI:10.1007/b85533 RefComment: VII, 4210 pages, Hardcover Abstract: Volume III/38 Optical Constants provides critically evaluated data on refractive indices of inorganic and organic liquids and their wavelength dependence (dispension). Part A contains the inorganic, organometallic, and organononmetallic liquids, and the binary liquid mixtures (about 900 pure substances and their mixtures). Part B contains data of more than 7600 organic liquids.
  • Short: IV/18B Title: Viscosity of Pure Organic Liquids and Binary Liquid Mixtures: Pure Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: IV/18B Year: 2001 Keyword: organic compounds; viscosity; liquids; mixtures Internet Resource: DOI:10.1007/b68240 RefComment: VII, 409 pages.
  • Short: IV/20B Title: Vapor Pressure and Antoine Coefficients for Oxygen Containing Organic Compounds Author: Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.; Hall, K.R. Editor: Hall, K.R. Source: Landolt-Börnstein, New Series Volume: IV/20B Year: 2000 Keyword: organic compounds; vapor pressure ISBN: 3-540-64968-9 ISBN: 978-3-540-64968-7 Internet Resource: DOI:10.1007/b71424 RefComment: VII, 320 pages.
  • Short: IV/8H Title: Densities of Esters and Ethers Author: Frenkel, M.; Hong, X.; Wilhoit, R.C.; Hall, K.R. Editor: Hall, K.R.; Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8H Year: 2001 Keyword: organic compounds; density; liquids ISBN: 3-540-41035-X ISBN: 978-3-540-41035-5 Internet Resource: DOI:10.1007/b76770 RefComment: XI, 484 pages, with CD-ROM, Hardcover

安全信息

WGK Germany2
Personal Protective Equipment Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) Eyeshields, Gloves, half-mask respirator (EU), half-mask respirator (US), multi-purpose combination respirator cartridge (US)
RTECSEK7876000
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   26,333,1988

TYPE OF TEST            : LDLo - Lowest published lethal dose
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 :
   FCTOD7 Food and Chemical Toxicology.  (Pergamon Press Inc., Maxwell House,
   Fairview Park, Elmsford, NY 10523)  V.20-    1982- Volume(issue)/page/year:
   26,333,1988

Storage condition

其他信息

  • 用途一:GB 2760--1997规定为允许使用的食品用香料。
  • 方法一:由正庚醇与丁酸在HCl存在下合成而得。
  • MOL 文件:5870-93-9.mol
  • 使用限量:FEMA(mg/kg):无醇饮料0.66;冷饮0.74;糖果2.7;焙烤制品2.4。 FDA,§172.515:适量为限。
  • 上游原料:正庚醇
  • Sigma Aldrich:5870-93-9(sigmaaldrich)
  • FEMA:2549
  • 参考质量标准:FAO/WHO,1997 折射率(n D 20 ) 1.4231 相对密度(d 30 30 ) 0.8555
  • 毒性:GRAS(FEMA)。

系列性分类


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