Methyl carbamate - ≥99% , CAS No.598-55-0

CAS: 598-55-0 Cat. No.: M110332 Molecular Weight: 75.07 EC Number: 209-939-2

GRADE & PURITY ≥99%

Synonyms

STL146537 | Urethylane | STR08482 | FT-0628712 | Methylurethan | WLN: ZVO1 | NH2CO2Me | BBL011430 | Methylcarbamate | UNII-9WFX634X2T | 9WFX634X2T | AMY4044 | CAS-598-55-0 | CCRIS 885 | MeO2CNH2 | Tox21_301388 | DTXCID60834 | HSDB 2587 | METHYL CARBAMATE

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

STL146537 | Urethylane | STR08482 | FT-0628712 | Methylurethan | WLN: ZVO1 | NH2CO2Me | BBL011430 | Methylcarbamate | UNII-9WFX634X2T | 9WFX634X2T | AMY4044 | CAS-598-55-0 | CCRIS 885 | MeO2CNH2 | Tox21_301388 | DTXCID60834 | HSDB 2587 | METHYL CARBAMATE

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC(=O)N
• IUPAC Name: methyl carbamate
• InChIKey: GTCAXTIRRLKXRU-UHFFFAOYSA-N
• INCHI: 1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
• Isomeric SMILES: COC(=O)N
• WGK Germany: 3
• RTECS: FC2450000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 75.07
• Reaxy-Rn: 635779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635779&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters
              • Level8 Methylcarbamates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives - Carbamate esters
• Direct Parent: Methylcarbamates
• Alternative Parents: Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methylcarbamate - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methylcarbamates. These are methyl esters of carbamic acid.
• External Descriptors: carbamate ester

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

Associated Targets(Human)

LIPA Tchem Lysosomal acid lipase/cholesteryl ester hydrolase (63 Activities)

Discover Target: LIPA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: alcohol: freely soluble water: freely soluble
• Sensitivity: Moisture Sensitive
• Flash Point(°F): 212°F
• Flash Point(°C): >100°C
• Boil Point(°C): 176-178°C
• Melt Point(°C): 53-58°C
• Molecular Weight: 75.070 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 75.032 Da
• Monoisotopic Mass: 75.032 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 42.900
• 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

References

1. Hui-Jun Fu, Lin Luo, Yu Wang, Cheng-Long Wang, Hong Wang, Yu-Dong Shen, Hong-Tao Lei, Niko Hildebrandt, Zhen-Lin Xu.  (2022)  Enzyme-Induced Silver Deposition on Gold Nanorods for Naked-Eye and Smartphone Detection of Acrylamide in Food.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.2c02763]

2. Lian Xia, Yuxia Yang, Hongqin Yang, Yue Tang, Jianli Zhou, Yuangen Wu.  (2022)  Screening and identification of an aptamer as novel recognition molecule in the test strip and its application for visual detection of ethyl carbamate in liquor.  ANALYTICA CHIMICA ACTA,      [PMID:36068048] [10.1016/j.aca.2022.340289]

3. Hui-Jun Fu, Zi-Jian Chen, Hong Wang, Lin Luo, Yu Wang, Ri-Ming Huang, Zhen-Lin Xu, Bruce Hammock.  (2020)  Development of a sensitive non-competitive immunoassay via immunocomplex binding peptide for the determination of ethyl carbamate in wine samples.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33525128] [10.1016/j.jhazmat.2020.124288]

4. Hongli Yang, Lian Xia, Lutao Li, Yue Tang, Linghui Huang, Han Tao, Yuangen Wu.  (2024)  Design an aptamer-recognized visual nanozyme sheet for rapid detection of ethyl carbamate in liquor.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106077]

5. Huanhuan He, Jia Zheng, Jian Su, Lian Xia, Yue Tang, Yuangen Wu.  (2024)  Ionic polymers as double-capture agents in an aptamer lateral flow assay strip for point-of-care detection of ethyl carbamate using peroxidase-like activity of bimetallic NiCo2O4 nanoparticles.  TALANTA,      [PMID:39489067] [10.1016/j.talanta.2024.127139]

6. Lian Xia, Jia Zheng, Jian Su, Hongli Yang, Zhengmin Xie, Yue Tang, Yuangen Wu.  (2024)  Portable paper-based sheet for visual detection of ethyl carbamate in Chinese Baijiu based on aptamer recognition and laccase-like activity of cubic Ag2O nanoparticles.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2024.105594]

7. Tiping Wei, Liguo Wang, Jiajun Zhang, Yan Cao, Xiang Hui, Jianhui Shi, Shuang Xu, Liyan Zhao, Peng He, Huiquan Li.  (2024)  Well-Defined CeO2 as Efficient Catalysts for the Green Synthesis of Pentamethylene Dicarbamate via Carbonylation of 1,5-Pentanediamine with Methyl Carbamate.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c04225]

8. Yuncai Gao, Yu-e Shi, Feiyang Cheng, Chao Huang, Zhenguang Wang.  (2024)  Modulating room temperature phosphorescence of acrylamide by stepwise rigidification for its detection in potato crisps.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:39515232] [10.1016/j.saa.2024.125372]