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

CAS: 85-91-6 Cat. No.: D101434 Fórmula: C₉H₁₁NO₂ Peso molecular: 165.19 Beilstein Registry Number: 607217 Número CE: 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

Visão geral

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

Sinónimos

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504751180
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751180
• Sorrisos canónicos: 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
• SMILES isoméricas: CNC1=CC=CC=C1C(=O)OC
• WGK Alemanha: 1
• RTECS: CB3500000
• Peso molecular: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Miscible in all proportions with ethanol 96%, DMSO and diethyl ether.
• Índice de refração: 1.579
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): 113 °C
• Ponto de ebulição (°C): 256°C
• Ponto de fusão (°C): 17-19°C
• Peso molecular: 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

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. 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]