m-Tolyldiethanolamine - ≥98%(GC) , CAS No.91-99-6

CAS: 91-99-6 Cat. No.: M158671 Molecular Weight: 195.26 EC Number: 202-114-8

GRADE & PURITY ≥98%(GC)

Synonyms

Ethanol,2'-(m-tolylimino)di- | m-Toluidine, N,N-bis(2-hydroxyethyl)- | N-(m-Tolyl)-diethanolamine | VMNDRLYLEVCGAG-UHFFFAOYSA- | 3-methyl-N,N-bis(beta-hydroxyethyl)aniline | AS-12862 | NSC 7488 | UNII-SA9I4143NS | InChI=1/C11H17NO2/c1-10-3-2-4-11(9-10)12(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethanol, 2'-(m-tolylimino)di- | m-Toluidine, N, N-bis(2-hydroxyethyl)- | N-(m-Tolyl)-diethanolamine | VMNDRLYLEVCGAG-UHFFFAOYSA- | 3-methyl-N, N-bis(beta-hydroxyethyl)aniline | AS-12862 | NSC 7488 | UNII-SA9I4143NS | InChI=1/C11H17NO2/c1-10-3-2-4-11(9-10)12(

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180273
• Canonical Smiles: CC1=CC(=CC=C1)N(CCO)CCO
• IUPAC Name: 2-[N-(2-hydroxyethyl)-3-methylanilino]ethanol
• InChIKey: VMNDRLYLEVCGAG-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)N(CCO)CCO
• RTECS: KM3360000
• Molecular Weight: 195.26
• Reaxy-Rn: 2643705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2643705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Tertiary amine - 1,2-aminoalcohol - Alkanolamine - Amine - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Hygroscopic
• Melt Point(°C): 70 °C
• Molecular Weight: 195.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 195.126 Da
• Monoisotopic Mass: 195.126 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 146.000
• 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

References

1. Yang Zhang, Yan Qiao, Xin Ding, Ya Zhang, Xuemei Su, Lei Zhang, Qian Zhou, Guangguo Tan.  (2025)  Quantitative method for intestinal short chain fatty acids based on stable isotope labeling combined with liquid chromatography-mass spectrometry.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:40081306] [10.1016/j.jpba.2025.116798]