Isobutyl 4-hydroxybenzoate - ≥97% , CAS No.4247-02-3

CAS: 4247-02-3 Cat. No.: I140599 Summenformel: C₁₁H₁₄O₃ Molekulargewicht: 194.23 EG-Nummer: 224-208-8

QUALITÄT & REINHEIT ≥97%

Synonyms

CHEBI:178256 | p-Hydroxybenzoic acid sec-butyl ester | 2-Methylpropyl 4-hydroxybenzoate | ChemDiv2_000057 | FT-0618696 | ISOBUTYL PARA HYDROXY BENZOATE | SR-01000389342-1 | 3-10-00-00308 (Beilstein Handbook Reference) | MFCD00020167 | p-Hydroxybenzoic aci

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

CHEBI:178256 | p-Hydroxybenzoic acid sec-butyl ester | 2-Methylpropyl 4-hydroxybenzoate | ChemDiv2_000057 | FT-0618696 | ISOBUTYL PARA HYDROXY BENZOATE | SR-01000389342-1 | 3-10-00-00308 (Beilstein Handbook Reference) | MFCD00020167 | p-Hydroxybenzoic aci

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504752969

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752969

Kanonisches Lächeln

CC(C)COC(=O)C1=CC=C(C=C1)O

IUPAC Name

2-methylpropyl 4-hydroxybenzoate

InChIKey

XPJVKCRENWUEJH-UHFFFAOYSA-N

INCHI

1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

Isomere SMILES

CC(C)COC(=O)C1=CC=C(C=C1)O

WGK Deutschland

3

RTECS

DH2247000

Molekulargewicht

194.23

Reaxy-Rn

2642305

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2642305&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: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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

• Schmelzpunkt (°C): 76°C
• Molekulargewicht: 194.230 g/mol
• XLogP3: 3.400
• 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: 181.000
• 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 ≥97% 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 4247-02-3, the molecular formula is C11H14O3, and the molecular weight is 194.23 g/mol. InChIKey XPJVKCRENWUEJH-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.