Allyl 4-Hydroxybenzoate - ≥98% , CAS No.18982-18-8

CAS: 18982-18-8 Cat. No.: A151097 Summenformel: C₁₀H₁₀O₃ Molekulargewicht: 178.19 Beilstein Registry Number: 10(2)97 EG-Nummer: 691-452-3

QUALITÄT & REINHEIT ≥98%

Synonyms

PROP-2-EN-1-YL 4-HYDROXYBENZOATE|4-Hydroxybenzoic Acid Allyl Ester|4-hydroxy-benzoic acid allyl ester|Prop-2-enyl 4-hydroxybenzoate|Allyl 4-Hydroxybenzoate|allyl p-hydroxybenzoate|Benzoic acid, 4-hydroxy-, 2-propen-1-yl ester|Allyl4-Hydroxybenzoate|Allylparaben

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

PROP-2-EN-1-YL 4-HYDROXYBENZOATE | 4-Hydroxybenzoic Acid Allyl Ester | 4-hydroxy-benzoic acid allyl ester | Prop-2-enyl 4-hydroxybenzoate | Allyl 4-Hydroxybenzoate | allyl p-hydroxybenzoate | Benzoic acid, 4-hydroxy-, 2-propen-1-yl ester | Allyl4-Hydroxybenzoate | Allylparaben

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488197240

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197240

Kanonisches Lächeln

C=CCOC(=O)C1=CC=C(C=C1)O

IUPAC Name

prop-2-enyl 4-hydroxybenzoate

InChIKey

NVNSVQJVBIWZNM-UHFFFAOYSA-N

INCHI

1S/C10H10O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h2-6,11H,1,7H2

Isomere SMILES

C=CCOC(=O)C1=CC=C(C=C1)O

Molekulargewicht

178.19

Beilstein

10(2)97

Reaxy-Rn

2094273

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094273&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 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 - 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

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 103 °C
• Molekulargewicht: 178.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• 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