Methyl 4-(1-hydroxyethyl)benzoate - ≥95% , CAS No.84851-56-9

CAS: 84851-56-9 Cat. No.: M665347 Summenformel: C₁₀H₁₂O₃ Molekulargewicht: 180.2 EG-Nummer: 962-556-9 PubChem CID: 586417

GRADE & PURITY ≥95%

Synonyms

Methyl 4-(1-hydroxyethyl)benzoate | 4-(1-hydroxyethyl)benzoic acid methyl ester | MFCD00216476 | 4-(1-hydroxy-ethyl)-benzoic acid methyl ester | methyl-4-(1-hydroxyethyl)benzoate | Benzoic acid, 4-(1-hydroxyethyl)-, methyl ester | SCHEMBL1516780 | CEA6817

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Methyl 4-(1-hydroxyethyl)benzoate | 4-(1-hydroxyethyl)benzoic acid methyl ester | MFCD00216476 | 4-(1-hydroxy-ethyl)-benzoic acid methyl ester | methyl-4-(1-hydroxyethyl)benzoate | Benzoic acid, 4-(1-hydroxyethyl)-, methyl ester | SCHEMBL1516780 | CEA6817

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

528759582

Kanonisches Lächeln

CC(C1=CC=C(C=C1)C(=O)OC)O

IUPAC Name

methyl 4-(1-hydroxyethyl)benzoate

InChIKey

KAXLTAULVFFCNL-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3

Isomere SMILES

CC(C1=CC=C(C=C1)C(=O)OC)O

PubChem CID

586417

Molekulargewicht

180.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 180.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1