94-48-4 (苯甲酸香叶酯,2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)-)

CAS号:
94-48-4
中文名称:
苯甲酸香叶酯
英文名称:
2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)-
分子式:
C17H22O2
分子量:
258.355385303497

苯甲酸香叶酯(94-48-4)名称与标识符

名称

中文别名:
苯甲酸香叶酯;(E)-3,7-二甲基-2,6-辛二烯-1-醇苯甲酸酯;2,4,5-三甲基苯胺;5-氯-2-甲氧基苯硼酸;
英文别名:
2,6-Octadien-1-ol,3,7-dimethyl-, 1-benzoate, (2E)-;2,4,5-TRIMETHYLANILINE;2,4-Dimethylbenzylamine;GERANYL BENZOATE;(E)-3,7-dimethyl-2,6-octadien-1-ol;(E)-3,7-dimethyl-2,6-octadien-1-yl benzoate;(E)-3,7-dimethylocta-2,6-dien-1-yl benzoate;(E)-geranyl benzoate;1-AMINO-2,4,5-TRIMETHYLBENZENE;benzoic acid 3,7-dimethyl-octa-2;Benzoic acid geranyl;benzoicacid,geraniolester;benzoicacidgeranylester;FEMA 2511;geraniolbenzoate;GERANYL BENZOATE FCC;O-Benzoyl-geraniol;3,7-dimethyl-, benzoate, (e)-6-octadien-1-ol;2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)- (9CI);2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (E)- (8CI);3,7-Dimethyl-2,6-octadienyl benzoate;Benzoic acid geraniol ester;Geraniol benzoate;trans-3,7-Dimethyl-2,6-octadienyl benzoate;94-48-4;D93581;B4M42WH83V;SCHEMBL584936;UNII-B4M42WH83V;Benzoic acid geranyl ester;3,7-DIMETHYL-2,6-OCTADIEN-1-YL BENZOATE;2,6-Octadien-1-ol, 3,7-dimethyl, benzoate, (E)-;GERANYL BENZOATE [FCC];2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-;(2E)-3,7-dimethylocta-2,6-dien-1-yl benzoate;2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-;SCHEMBL584937;FEMA No. 2511;(E)-3,7-DIMETHYL-2,6-OCTADIENE-1-YL BENZOATE;YDVXYTIIPGKIJP-NTCAYCPXSA-N;DTXSID4052637;(2E)-3,7-Dimethyl-2,6-octadienyl benzoate;A844970;BRN 3119464;CHEBI:156234;3-09-00-00412 (Beilstein Handbook Reference);GERANYL BENZOATE [FHFI];Benzoic acid, geraniol ester;2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, BENZOATE, (E)-;Q27274360;[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate;MFCD00036513;(E)-3,7-dimethylocta-2,6-dienyl benzoate;(2E)-geranyl benzoate;NS00012494;3,7-dimethylocta-2,6-dien-1-yl benzoate;2,6-Octadien-1-ol,3,7-dimethyl-,1-benzoate,(2E)-;AI3-35981;Benzoic acid, geranyl ester;Benzoicacid,geraniolester;;3,7-dimethylocta-2,6-dien-1-ylbenzoate;EINECS 202-337-0;trans-3,7-Dimethyl-2,6-octadien-1-yl benzoate;

标识符

MDL:
MFCD00036513
InChIKey:
YDVXYTIIPGKIJP-NTCAYCPXSA-N
Inchi:
1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
SMILES:
C(C1C=CC=CC=1)(=O)OC/C=C(\C)/CC/C=C(\C)/C

苯甲酸香叶酯(94-48-4)物化性质

实验特性

  • LogP : 4.53610
  • PSA : 26.30000
  • 折射率 : n20/D 1.517(lit.)
  • 沸点 : 305 °C(lit.)
  • 闪点 : >230 °F
  • FEMA : 2511 | GERANYL BENZOATE
  • 颜色与性状 : 无色至微黄色液体。呈依兰油香气,高度稀释后呈苹果香味。
  • 溶解性 : 不溶于水。溶于油和醇。
  • 密度 : 0.996 g/mL at 25 °C(lit.)

计算特性

  • 精确分子量 : 258.16200
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 7
  • 同位素质量 : 258.161979940g/mol
  • 重原子数量 : 19
  • 复杂度 : 329
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 5.1
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3Ų

苯甲酸香叶酯(94-48-4)安全信息

苯甲酸香叶酯(94-48-4)海关数据

海关编码:
2916310090
海关数据:

中国海关编码:

2916310090

概述:

2916310090 其他苯甲酸及其盐和酯. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装

监管条件:

A.入境货物通关单
B.出境货物通关单

检验检疫类别:

R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary:

2916310090 other benzoic acid and its salts and esters。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

苯甲酸香叶酯(94-48-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Biomimetic syntheses of analogs of Hongoquercin A and B by late-stage derivatization
Mies, Thomas; White, Andrew J. P. ; Parsons, Philip J. ; Barrett, Anthony G. M., Journal of Organic Chemistry, 2021, 86(2), 1802-1817
合成路线:1 步
反应条件:
参考文献:
Ligand-assisted rate acceleration in lanthanum(III) isopropoxide catalyzed transesterification of carboxylic esters
Hatano, Manabu; Furuya, Yoshiro; Shimmura, Takumi; Moriyama, Katsuhiko; Kamiya, Sho; et al, Organic Letters, 2011, 13(3), 426-429
合成路线:1 步
反应条件:
参考文献:
Efficient O-Acylation of Alcohols and Phenol Using Cp2TiCl as a Reaction Promoter
Duran-Pena, Maria Jesus; Botubol-Ares, Jose Manuel; Hanson, James R. ; Hernandez-Galan, Rosario; Collado, Isidro G., European Journal of Organic Chemistry, 2016, 2016(21), 3584-3591
合成路线:1 步
反应条件:
参考文献:
Efficient method for the preparation of carboxylic acid alkyl esters or alkyl phenyl ethers by a new-type of oxidation-reduction condensation using 2,6-dimethyl-1,4-benzoquinone and alkoxydiphenylphosphines
Shintou, Taichi; Kikuchi, Wataru; Mukaiyama, Teruaki, Bulletin of the Chemical Society of Japan, 2003, 76(8), 1645-1667
合成路线:1 步
反应条件:
参考文献:
Esterification and etherification of steroid and terpene under Mitsunobu conditions
Guezane Lakoud, Samia; Djerourou, Abdelhafid, Arabian Journal of Chemistry, 2016, 9,
合成路线:1 步
反应条件:
参考文献:
Nitrosyl Triflate and Nitrous Anhydride, Same Mode of Generation, but Very Different Reaction Pathways. Direct Synthesis of 1,2-Oxazetes, Nitroso or Bisoxazo Compounds from Olefins
Reddy, G. Sudhakar ; Suh, Elijah J.; Corey, E. J., Organic Letters, 2022, 24(23), 4202-4206
合成路线:1 步
反应条件:
参考文献:
Microwave-assisted solvent-free o-alkylation and acylation of thymol and geraniol using fly ash as solid support
More, D. H.; Hundiwale, D. G.; Kapadi, U. R.; Mahulikar, P. P., Journal of Scientific & Industrial Research, 2006, 65(10), 817-820
合成路线:1 步
反应条件:
参考文献:
Efficient Transesterification/Acylation Reactions Mediated by N-Heterocyclic Carbene Catalysts
Grasa, Gabriela A.; Gueveli, Tatyana; Singh, Rohit; Nolan, Steven P., Journal of Organic Chemistry, 2003, 68(7), 2812-2819
合成路线:1 步
反应条件:
参考文献:
Fluoride-Catalyzed Esterification of Amides
Wu, Hongxiang; Guo, Weijie; Daniel, Stelck; Li, Yue; Liu, Chao; et al, Chemistry - A European Journal, 2018, 24(14), 3444-3447
合成路线:1 步
反应条件:
参考文献:
Organocatalytic selective benzoylation of alcohols with trichloromethyl phenyl ketone: inverse selectivity in benzoylation of alcohols containing phenol or aromatic amine functionality
Ram, Ram N.; Soni, Vineet Kumar; Gupta, Dharmendra Kumar, Tetrahedron, 2012, 68(44), 9068-9075
合成路线:1 步
反应条件:
参考文献:
A direct approach to amines with remote stereocentres by enantioselective CuH-catalyzed reductive relay hydroamination
Zhu, Shaolin; Niljianskul, Nootaree; Buchwald, Stephen L., Nature Chemistry, 2016, 8(2), 144-150
合成路线:1 步
反应条件:
参考文献:
Formamide catalyzed activation of carboxylic acids - versatile and cost-efficient amidation and esterification
Huy, Peter H.; Mbouhom, Christelle, Chemical Science, 2019, 10(31), 7399-7406
合成路线:1 步
反应条件:
参考文献:
Gd(OTf)3-catalyzed synthesis of geranyl esters for the intramolecular radical cyclization of their epoxides mediated by titanocene(III)
Garcia Santos, William H.; Puerto Galvis, Carlos E.; Kouznetsov, Vladimir V., Organic & Biomolecular Chemistry, 2015, 13(5), 1358-1366
合成路线:1 步
反应条件:
参考文献:
Ni-catalyzed direct alcoholysis of N-acylpyrrole-type tertiary amides under mild conditions
Chen, Hang; Chen, Dong-Huang; Huang, Pei-Qiang, Science China: Chemistry, 2020, 63(3), 370-376
合成路线:1 步
参考文献:
Beyond the Tebbe Olefination: Direct Transformation of Esters into Ketones or Alkenes
Domzalska-Pieczykolan, Anna M.; Furman, Bartlomiej, Synlett, 2020, 31(7), 730-736
合成路线:1 步
反应条件:
参考文献:
Highly Active Manganese-Mediated Acylation of Alcohols with Acid Chlorides or Anhydrides
Joo, Seong-Ryu; Youn, Young-Jin; Hwang, Young-Ran; Kim, Seung-Hoi, Synlett, 2017, 28(19), 2665-2669
合成路线:1 步
反应条件:
参考文献:
Metal-Free Intermolecular Allylic C-H Amination of Alkenes Using Primary Carbamates
Obenschain, Derek C.; Tabor, John R.; Michael, Forrest E., ACS Catalysis, 2023, 13(7), 4369-4375
合成路线:1 步
反应条件:
参考文献:
Cesium Carbonate Catalyzed Esterification of N-Benzyl-N-Boc-amides under Ambient Conditions
Ye, Danfeng; Liu, Zhiyuan; Chen, Hao; Sessler, Jonathan L. ; Lei, Chuanhu, Organic Letters, 2019, 21(17), 6888-6892

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