Methyl 4-Isopropylbenzoate - ≥98%(GC) , CAS No.20185-55-1

CAS: 20185-55-1 Cat. No.: M404763 Peso molecular: 178.23

GRADE & PURITY ≥98%(GC)

Synonyms

Methyl cuminate | 4-(1-methylethyl)benzoic acid methyl ester | M3307 | methyl 4-propan-2-ylbenzoate | SCHEMBL84424 | methyl 4-(propan-2-yl)benzoate | PU4R42BT2Q | Benzoic acid, p-isopropyl-, methyl ester | D95419 | methyl 4-(1-methylethyl)benzoate | DTXSI

Storage

Room temperature

Specifications

Sinónimos

Methyl cuminate | 4-(1-methylethyl)benzoic acid methyl ester | M3307 | methyl 4-propan-2-ylbenzoate | SCHEMBL84424 | methyl 4-(propan-2-yl)benzoate | PU4R42BT2Q | Benzoic acid, p-isopropyl-, methyl ester | D95419 | methyl 4-(1-methylethyl)benzoate | DTXSI

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488188782
• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C(=O)OC
• IUPAC Name: methyl 4-propan-2-ylbenzoate
• InChIKey: IPIVTJSCIHXKOE-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h4-8H,1-3H3
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)C(=O)OC
• Peso molecular: 178.23
• Reaxy-Rn: 1866903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1866903&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Benzoic acid esters Phenylpropanes Cumenes Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzoate ester - Monocyclic monoterpenoid - Benzoic acid or derivatives - Cumene - Phenylpropane - Benzoyl - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Propiedades químicas y físicas

• Índice de refracción: 1.51
• Punto de inflamación (°C): 107 °C
• Punto de ebullición (°C): 126 °C/14 mmHg
• Peso molecular: 178.230 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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