3-Heptanol 3-庚醇

CAS 589-82-2 MFCD00004586

化学结构图

589-82-2
SMILES: CCCCC(O)CC

化学属性

Mol. FormulaC7H16O
Mol. Weight116.20
Refractive index1.4200 to 1.4230
Boiling Point66 °C at 20 mmHg
Density0.821 g/mL at 20 °C
Flash Point60°C(lit.)
Solubility微溶于水。
Melting Point-70 °C

别名和识别编码

Chemical Name(±)-3-Heptanol
Synonym 3-Heptanol {LY} 3-Heptanol {} {LY} 3-Heptanol {} {} {LY} 3-Heptanol {} {} {} {LY} 3-Heptanol {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Heptanol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
CAS Number589-82-2
PubChem Substance ID11520
EC Number209-661-1
Beilstein Registry Number1(1)205
MDL NumberMFCD00004586
Reaxys-RN1719067
Chemical Name Translation3-庚醇
Wiswesser Line NotationQY4&2
LabNetwork Molecule IDLN00194664
InChIInChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
Canonical SMILESCCC(O)CCCC
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分类

  • {SNA} Alphabetical Listings, Flavors and Fragrances, G-H
  • {Chemicalbook} 食品添加剂: 食用香料（增香剂）: 天然等同香料和人造香
  • {SNA} Alcohols, Building Blocks, C7 to C8, Chemical Synthesis, Organic Building Blocks, Oxygen Compounds
  • {uni_hamburg} no charge; alcohol; 1fragment
  • Alcohols, Building Blocks, C7 to C8, Chemical Synthesis, Organic Building Blocks, Oxygen Compounds

相关文献及参考

  • Beil. 1 ,IV,1741
  • Aldrich MSDS 1 , 1008:C / Arctander , 1503 / Corp MSDS 1 (1), 1824:C / FT-IR 1 (1), 120:A / FT-IR 2 (1), 174:A / FT-NMR 1 (1), 180:B / Fenaroli , 315 / IR-Spectra (3), 71:A / IR-Spectra (2), 68:G / NMR-Reference 2 (1), 111:D / RegBook 1 (1), 131:E / RegBook 3 (1), 131:E / Sax 6 , 1500 / Structure Index 1 , 15:A:6 / Vapor Phase 3 , 168:B
  • {uni_h
  • 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.

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes Xn
RTECSMJ3150000
Signal word Warning {} {} {} {} {} {} {TCI}
UN Number 1987 UN 1987 3/PG 3
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。
  • 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。
  • 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+P312+P330
  • P301+P317
  • P303+P361+P353
  • 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。
  • P330 Rinse mouth. 漱口
  • P370+P378
  • P403+P235
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Safety Statements
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
Packing GroupIII
Hazard Class3 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1870 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 4,119,1951

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 4360 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine.
   (Chicago, IL)  V.2-10, 1950-54. For publisher information, see AEHLAU.
   Volume(issue)/page/year: 4,119,1951

Storage condition

其他信息

  • 刺激数据:皮肤- 兔子 500 毫克/ 24小时 轻度; 眼睛- 兔子 20 毫克/ 24小时 中度
  • 储运特性:库房通风低温干燥
  • FEMA:3547
  • 参考质量标准:FAO/WHO，1998 含量(GT-10-4) ≥99.0% 折射率(n D 20 ) 1.420 相对密度(d 25 25 ) 0.815～0.821
  • 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
  • TCI Shanghai:3-庚醇 3-Heptanol,>;98.0%(GC)(589-82-2)
  • 毒性分级:中毒
  • 灭火剂:泡沫、二氧化碳、干粉、砂土、1211
  • 类别:易燃液体
  • 用途一:食品用香料。主要用于配制香辛料类香精。
  • 图谱信息:3-庚醇(589-82-2)红外图谱(IR1) 3-庚醇(589-82-2)质谱(MS) 3-庚醇(589-82-2)核磁图( 13 CNMR) 3-庚醇(589-82-2)核磁图( 1 HNMR)
  • 急性毒性:口服- 大鼠 LD50: 1870 毫克/ 公斤
  • 外观性质:无色液体。
  • MSDS 信息:3-庚醇(589-82-2).msds
  • 3-庚醇价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30096780 3-庚醇;乙基正丁基甲醇;3-羟基正庚烷 100g 1014元 2011/08/23 K5182001 3-庚醇;乙基正丁基甲醇;3-羟基正庚烷 100ml 1530元 2011/04/16 H0035 3-庚醇 3-Heptanol 500ML 5280元
  • Sigma Aldrich:589-82-2(sigmaaldrich)
  • MOL 文件:589-82-2.mol
  • 使用限量:FEMA(mg/kg)：焙烤制品18.0；冷冻甜食8.8；软糖13.5；布丁类8.2；无醇饮料7.8；含醇饮料6.3。 FDA，§172．515：适量为限。
  • 方法一:由乙丁酮催化氢化而得。
  • 毒性:GRAS(FEMA)。

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. G-H - 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. Oxygen Compounds 氧化合物
  5. Alcohols - Oxygen Compounds
  6. C7 to C8 - Alcohols

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