4-Hydroxy-3-propylbenzoic acid methyl ester - ≥95% , CAS No.105211-78-7

CAS: 105211-78-7 Cat. No.: H179028 Summenformel: C₁₁H₁₄O₃ Molekulargewicht: 194.2

GRADE & PURITY ≥95%

Synonyms

DTXSID60473099 | Spiro[cyclopentane-1,3-[3H]indol]-2(1H)-one,5-bromo- | methyl 4-hydroxy-3--n-propylbenzoate | methyl 4-hydroxy-3-n-propylbenzoate | A801164 | methyl 4-hydoxy-3-n-propylbenzoate | FT-0693560 | Methyl-4-hydroxy-3-n-propylbenzoate | Benzoic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DTXSID60473099 | Spiro[cyclopentane-1,3-[3H]indol]-2(1H)-one,5-bromo- | methyl 4-hydroxy-3--n-propylbenzoate | methyl 4-hydroxy-3-n-propylbenzoate | A801164 | methyl 4-hydoxy-3-n-propylbenzoate | FT-0693560 | Methyl-4-hydroxy-3-n-propylbenzoate | Benzoic

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCCC1=C(C=CC(=C1)C(=O)OC)O

IUPAC Name

methyl 4-hydroxy-3-propylbenzoate

InChIKey

BBGUEJVSGMTLIT-UHFFFAOYSA-N

INCHI

1S/C11H14O3/c1-3-4-8-7-9(11(13)14-2)5-6-10(8)12/h5-7,12H,3-4H2,1-2H3

Isomere SMILES

CCCC1=C(C=CC(=C1)C(=O)OC)O

Molekulargewicht

194.2

Reaxy-Rn

13575490

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13575490&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 p-Hydroxybenzoic acid esters
            • Ebene7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Phenylpropanes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Phenylpropane - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 194.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105211-78-7, the molecular formula is C11H14O3, and the molecular weight is 194.2 g/mol. InChIKey BBGUEJVSGMTLIT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.