Methyl 4-Methoxy-2-methylbenzoate - ≥98% , CAS No.35598-05-1

CAS: 35598-05-1 Cat. No.: M404666 Formula: C₁₀H₁₂O₃ Peso molecolare: 180.2

GRADE & PURITY ≥98%

Synonyms

DTXSID70532464 | 4-Methoxy-2-methyl-benzoic acid methyl ester | MFCD06203918 | SB36804 | OGYAVWKYDVBIMW-UHFFFAOYSA-N | J-522367 | 2-methyl-4-methoxy-benzoic acid methyl ester | AKOS000297765 | 4-Methoxy-2-methylbenzoic Acid Methyl Ester | 4-METHOXY-2-MET

Storage

Room temperature

Specifications

Sinonimi

DTXSID70532464 | 4-Methoxy-2-methyl-benzoic acid methyl ester | MFCD06203918 | SB36804 | OGYAVWKYDVBIMW-UHFFFAOYSA-N | J-522367 | 2-methyl-4-methoxy-benzoic acid methyl ester | AKOS000297765 | 4-Methoxy-2-methylbenzoic Acid Methyl Ester | 4-METHOXY-2-MET

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504767367

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767367

Sorrisi canonici

CC1=C(C=CC(=C1)OC)C(=O)OC

IUPAC Name

methyl 4-methoxy-2-methylbenzoate

InChIKey

OGYAVWKYDVBIMW-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-7-6-8(12-2)4-5-9(7)10(11)13-3/h4-6H,1-3H3

Isomeri SMILES

CC1=C(C=CC(=C1)OC)C(=O)OC

Peso molecolare

180.2

Reaxy-Rn

2640198

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Toluenes Alkyl aryl ethers Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.54
• Punto di infiammabilità (°C): 105 °C
• Punto di ebollizione (°C): 98 °C/0.5 mmHg
• Peso molecolare: 180.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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