2-Methylhexanoic acid 2-甲基己酸

CAS 4536-23-6 MFCD00002674

化学结构图

4536-23-6
SMILES: CCCCC(C)C(=O)O

化学属性

Mol. FormulaC7H14O2
Mol. Weight130.19
Density0.918
Refractive index1.4190 to 1.4220
Flash Point105°C(lit.)
TSCAYes
Boiling Point209-210
Vapor Pressure0.0576 mmHg ( 25 °C)(lit.)

别名和识别编码

Chemical Name2-Methylhexanoic acid
Synonym (±)-2-Methylhexanoic acid (±)-2-methyl hexanoic acid 2-METHYLCAPROIC ACID 2-METHYLHEXANOIC ACID 2-METHYLHEXANOIC ACID 99+% 2-Methylcaproic acid 2-Methylcapronsäure 2-Methylhexanoic Acid 2-Methylhexanoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}
MDL NumberMFCD00002674
CAS Number4536-23-6
EC Number224-883-9
Beilstein Registry Number1721227
PubChem Substance ID20653
Reaxys-RN1721227
Chemical Name Translation2-甲基己酸
LabNetwork Molecule IDLN00225232
InChIInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
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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} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, Halal Certified Products, I - N, I-N, Kosher Certified Products, L-M, M-N
  • {uni_hamburg} no charge; carboxylic acid; racemate; 1fragment
  • {SNA} Building Blocks, C7, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {SNA} Alphabetical Listings, Certified Food Grade Products,

相关文献及参考

  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06
  • 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/8I Title: Densities of Phenols, Aldehydes, Ketones, Carboxylic Acids, Amines, Nitriles, and Nitrohydrocarbons Author: Frenkel, M.; Hong, X.; Dong, Q.; Yan, X.; Chirico, R.D. Editor: Frenkel, M.; Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8I Year: 2002 Keyword: Thermodynamics; Thermodynamik ISBN: 978-3-540-42883-1 ISBN: 3-540-42883-6 Internet Resource: DOI:10.1007/b76771 RefComment: XI, 470 p., Hardcover RefComment: Written for Scientists and engineers in the fields of Physics, Chemistry and Physical Chemistry Abstract: Critically evaluated experimental data covering the densities of organic compounds are essential for both scientific and industrial applications. Knowledge of densities is important in many areas, including custody transfer of materials, product specification, development of various predictive methods, and for characterizing compounds and estimating their purity.

安全信息

RTECSMO8400600
Packing GroupII
UN Number UN3265 UN 3265 8/PG 2
Risk Statements
Safety Statements
  • 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;
  • 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;
  • 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 Germany2
Hazard statements
  • H290 May be corrosive to metals 可能腐蚀金属。
  • H314 Causes severe skin burns and eye damage 导致严重的皮肤灼伤和眼睛损伤
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
  • H319 Causes serious eye irritation 严重刺激眼睛
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, 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
  • P303+P361+P353+P310+P363
  • P304+P340
  • P305+
  • 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。
  • P321 Specific treatment (see … on this label). 具体治疗(见本标签上的)。
  • 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
  • P390 Absorb spillage to prevent material damage. 吸收溢出物,防止重大损害。
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word
Hazard Codes C
Hazard Class8
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 3 gm/kg
SEX/DURATION            : female 6-15 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Maternal Effects - other effects
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: PB91-197418

Storage condition +4°C 4℃

其他信息

  • TCI Shanghai:2-甲基己酸 2-Methylhexanoic Acid,>;98.0%(GC)(T)(4536-23-6)
  • FEMA:3191
  • 参考质量标准:FAO/WHO,2001 含量(GT-10-4) ≥95% 折射率(n D 20 ) 1.419~1.422 相对密度(d 20 20 ) 0.914~0.918
  • MSDS 信息:2-Methylhexanoic acid(4536-23-6).msds
  • 海关编码:29159080
  • Sigma Aldrich:4536-23-6(sigmaaldrich)
  • 图谱信息:2-甲基己酸(4536-23-6)核磁图( 1 HNMR) 2-甲基己酸(4536-23-6)红外图谱(IR1) 2-甲基己酸(4536-23-6)质谱(MS) 2-甲基己酸(4536-23-6)核磁图( 13 CNMR)
  • 上游原料:盐酸 --> 四氢呋喃 --> 石油醚 --> 氯化钠 --> 二异丙胺 --> 丙酸 --> 硝酸钠 --> 溴丁烷 --> 六甲基磷酰三胺
  • Acros Organics:2-Methylhexanoic acid, 98%(4536-23-6)
  • Alfa Aesar:2-甲基己酸,98% 2-Methylhexanoic acid, 98%(4536-23-6)
  • 使用限量:FEMA(mg/kg):焙烤制品、凝胶制品、布丁,2.0;糖果3.0。
  • MOL 文件:4536-23-6.mol
  • 2-甲基己酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 M0947 2-甲基己酸 2-Methylhexanoic Acid 5ML 234元 2014/06/02 M0947 2-甲基己酸 2-Methylhexanoic Acid 25ML 701元 2010/06/21 269420050 2-甲基己酸 2-Methylhexanoic acid 98% 5 GR 416元
  • 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) 2-甲基己酸 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
  • 香精香料应用:2-甲基己酸又称2-丁基丙酸、丁基甲基乙酸、己烷-2-羧酸,英文2-methylhexanoic acid,FEMA编号为3191。常温下为无色的油状液体,具有旋光性的异构体都可和水、乙醚、乙醇和氯仿以及其他溶剂相混溶。天然存在于苹果、草莓中。香气:酸性,油腻的脂肪、猪油、鸡脂肪香韵,并带有烘烤过的开胃的菜肴香气。味道:奶制品、奶油味、油腻的脂肪香韵。用于食品加工香精如猪油、鸡脂肪、开胃的菜肴及奶制品等。可以通过以仲己醇为原料,经氯代后制成格氏试剂,然后将干燥的二氧化碳气体通入格氏试剂的反应液中,反应,再水解,制得产品。
  • 毒性:GRAS(FEMA)。

系列性分类


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