Neryl acetate - Nature, ≥90% , CAS No.141-12-8

CAS: 141-12-8 Cat. No.: N432059 Fórmula: C₁₂H₂₀O₂ Peso molecular: 196.29 Beilstein Registry Number: 1722814 Número CE: 205-459-2

GRADE & PURITY Native, ≥90%

Synonyms

AKOS016009834 | DTXCID0027068 | Nerol acetate | NERYL ACETATE [FHFI] | Neryl acetate, analytical standard | NSC72031 | N0463 | (2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate | 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)- | BRN 1722814 | 2-02-00-00153 (Bei

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Other Notes

Natural occurrence: Orange juice, lemon, grapefruit, mandarin, lime and bergmot essential oils, black currant buds, grape, nutmeg, cocoa, tea, spice and buchu oil.

Neryl acetate is a chemical compound isolated from citrus oils；

Specifications

Sinónimos

AKOS016009834 | DTXCID0027068 | Nerol acetate | NERYL ACETATE [FHFI] | Neryl acetate, analytical standard | NSC72031 | N0463 | (2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate | 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)- | BRN 1722814 | 2-02-00-00153 (Bei

Especificações e pureza

Nature, ≥90%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Native

Pureza

≥90%

Nomes e identificadores

• Sorrisos canónicos: CC(=CCCC(=CCOC(=O)C)C)C
• IUPAC Name: [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
• InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
• INCHI: 1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
• SMILES isoméricas: CC(=CCC/C(=C\COC(=O)C)/C)C
• WGK Alemanha: 2
• RTECS: RG5921000
• Peso molecular: 196.29
• Beilstein: 1722814
• Reaxy-Rn: 8406666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8406666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Acyclic monoterpenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• External Descriptors: Wax monoesters

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.46
• Ponto de inflamação (°F): 210.2 °F
• Ponto de inflamação (°C): 98℃
• Ponto de ebulição (°C): 134°C
• Peso molecular: 196.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referências

1. Xiangying Yu, Xiaochun Chen, Yuting Li, Lin Li.  (2022)  Effect of Drying Methods on Volatile Compounds of Citrus reticulata Ponkan and Chachi Peels as Characterized by GC-MS and GC-IMS.  Foods,  11  (17): (2662).  [PMID:36076849] [10.3390/foods11172662]

2. Guanjun Nan, Lina Zhang, Zhengzheng Liu, Yu Liu, Yan Du, Hongwen Zhao, Hongxia Zheng, Rong Lin, Guangde Yang, Shaohua Zheng.  (2021)  Quantitative Determination of p-Cymene, Thymol, Neryl Acetate, and β-Caryophyllene in Different Growth Periods and Parts of Eupatorium fortunei Turcz. by GC-MS/MS.  Journal of Analytical Methods in Chemistry,      [PMID:34381625] [10.1155/2021/2174667]

3. Xiaoming Zeng, Hao He, Liejiang Yuan, Haizhi Wu, Cong Zhou.  (2024)  Determination of 24 Trace Aromatic Substances in Rosemary Hydrosol by Dispersed Liquid–Liquid Microextraction–Gas Chromatography.  Processes,  12  (3): (498).  [PMID:] [10.3390/pr12030498]

4. Qi Lin, Cheng Peng, Kunpeng Yu, Yanling Lin, Yongquan Xu, Lijun Li, Hui Ni, Feng Chen.  (2024)  The mining of thermostable β-glucosidase for tea aroma enhancement under brewing conditions.  FOOD CHEMISTRY,      [PMID:39089040] [10.1016/j.foodchem.2024.140624]