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

CAS: 141-12-8 Cat. No.: N432059 분자식: C₁₂H₂₀O₂ 분자량: 196.29 Beilstein Registry Number: 1722814 EC 번호: 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

개요

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

동의어

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

사양 및 순도

Nature, ≥90%

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Native

순수함

≥90%

이름과 식별자

• 정식 스마일: 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-
• 이성체 SMILES: CC(=CCC/C(=C\COC(=O)C)/C)C
• WGK 독일: 2
• RTECS: RG5921000
• 분자량: 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
    • 분류 Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(인간)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.46
• 발화점(°F): 210.2 °F
• 발화점(°C): 98℃
• 끓는점(°C): 134°C
• 분자량: 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

참고 문헌

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]