Dimethyl anthranilate - ≥98% , CAS No.85-91-6

CAS: 85-91-6 Cat. No.: D101434 分子式: C₉H₁₁NO₂ 分子量: 165.19 Beilstein Registry Number: 607217 EC番号: 201-642-6

GRADE & PURITY ≥98%

Synonyms

STR05066 | UNII-5Z37T562P9 | BBL027832 | Methyl 2-(methylamino)benzoate | Methyl N-methylanthranilate, technical, >=95.0% (GC) | HMS2270P23 | MLS000515990 | NSC9406 | NSC-9406 | Methyl m-methylanthranilate | 2-Methylaminomethyl benzoate | F1943-0188 | SY0

Storage

Room temperature

Shipped In

Normal

概要

Methyl N-methylanthranilate is a fragrance ingredient used in decorative cosmetics, fine fragrances, shampoos, toilet soaps and other toiletries as well as in non-cosmetic products such as household cleaners and detergents.

Specifications

同義語

STR05066 | UNII-5Z37T562P9 | BBL027832 | Methyl 2-(methylamino)benzoate | Methyl N-methylanthranilate, technical, >=95.0% (GC) | HMS2270P23 | MLS000515990 | NSC9406 | NSC-9406 | Methyl m-methylanthranilate | 2-Methylaminomethyl benzoate | F1943-0188 | SY0

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504751180
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751180
• カノニカル・スマイル: CNC1=CC=CC=C1C(=O)OC
• IUPAC Name: methyl 2-(methylamino)benzoate
• InChIKey: GVOWHGSUZUUUDR-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
• 異性体SMILES: CNC1=CC=CC=C1C(=O)OC
• WGKドイツ: 1
• RTECS: CB3500000
• 分子量: 165.19
• Beilstein: 607217
• Reaxy-Rn: 607217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607217&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Vinylogous amides Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Vinylogous amide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Secondary amine - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

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

関連ターゲット（人間）

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

関連ターゲット（非人間）

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Rattus norvegicus (775804 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Miscible in all proportions with ethanol 96%, DMSO and diethyl ether.
• 屈折率: 1.579
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 113 °C
• 沸点（°C）: 256°C
• 融点（°C）: 17-19°C
• 分子量: 165.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

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. Shang-Zhen Li, Xiang-Ming Guan, Zhao Gao, Hong-Ci Lan, Qiang Yin, Chu Chu, De-Po Yang, E-Hu Liu, Ping Zhou.  (2019)  A simple method to discriminate Guangchenpi and Chenpi by high-performance thin-layer chromatography and high-performance liquid chromatography based on analysis of dimethyl anthranilate.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:31401452] [10.1016/j.jchromb.2019.121736]

3. Yan Zhao, Chen-Yang Shao, Han Yan, Yue Zhang, Qun-Hua Peng, Zhi Lin, Xiao-Ting Zhai, Hai-Peng Lv, Yin Zhu.  (2026)  Unraveling the aromatic essence of baked green tea using sensomics: insights from three representative cultivars.  FOOD CHEMISTRY,      [PMID:41544474] [10.1016/j.foodchem.2026.147878]