3-Methoxy-4-propoxybenzoic acid - ≥98% , CAS No.3535-32-8

CAS: 3535-32-8 Cat. No.: M183965 Formula: C₁₁H₁₄O₄ Peso molecolare: 210.2 Numero EC: 985-423-7

GRADE & PURITY ≥98%

Synonyms

3-methoxy-4-propoxybenzoic acid|3535-32-8|3-methoxy-4-propoxy-benzoic Acid|3-Methoxy-4-propoxybenzoicacid|3-METHOXY-4-PROPOXY-BENZOICACID|SCHEMBL177336|DTXSID50368167|BBL015342|MFCD03658025|STK501681|AKOS000200326|VS-04919|FT-0679456|EN300-04044|Z56858201

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

3-methoxy-4-propoxybenzoic acid | 3535-32-8 | 3-methoxy-4-propoxy-benzoic Acid | 3-Methoxy-4-propoxybenzoicacid | 3-METHOXY-4-PROPOXY-BENZOICACID | SCHEMBL177336 | DTXSID50368167 | BBL015342 | MFCD03658025 | STK501681 | AKOS000200326 | VS-04919 | FT-0679456 | EN300-04044 | Z56858201

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCCOC1=C(C=C(C=C1)C(=O)O)OC

IUPAC Name

3-methoxy-4-propoxybenzoic acid

InChIKey

PYAZCFCEURLPSU-UHFFFAOYSA-N

INCHI

1S/C11H14O4/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h4-5,7H,3,6H2,1-2H3,(H,12,13)

Isomeri SMILES

CCCOC1=C(C=C(C=C1)C(=O)O)OC

Peso molecolare

210.2

Reaxy-Rn

2734563

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2734563&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 M-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: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - 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 m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

• Peso molecolare: 210.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 205.000
• 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