Allyl Benzoate - ≥98%(GC) , CAS No.583-04-0

CAS: 583-04-0 Cat. No.: A151101 Formule: C₁₀H₁₀O₂ Poids moléculaire: 162.19 Numéro CE: 209-494-4

QUALITÉ & PURETÉ ≥98%(GC)

Synonyms

Q27274068 | Allyl benzoate | NSC 32639 | Benzoic acid, allyl ester | MONOALLYL BENZOATE | B2041 | MFCD00026104 | CHEBI:183024 | SCHEMBL13158942 | NSC32639 | NSC-32639 | AQY5543KFE | UNII-AQY5543KFE | Benzoic Acid Allyl Ester | D88886 | ALLYLBENZOATE | NSC

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Q27274068 | Allyl benzoate | NSC 32639 | Benzoic acid, allyl ester | MONOALLYL BENZOATE | B2041 | MFCD00026104 | CHEBI:183024 | SCHEMBL13158942 | NSC32639 | NSC-32639 | AQY5543KFE | UNII-AQY5543KFE | Benzoic Acid Allyl Ester | D88886 | ALLYLBENZOATE | NSC

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

488181331

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181331

Sourires canoniques

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

IUPAC Name

prop-2-enyl benzoate

InChIKey

LYJHVEDILOKZCG-UHFFFAOYSA-N

INCHI

1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2

Isomères SMILES

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

Poids moléculaire

162.19

Reaxy-Rn

2043396

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043396&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Cibles associées (humaines)

MIA PaCa-2 (5949 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-231 (73002 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Indice de réfraction: 1.5160 to 1.5190
• Point d'ébullition (°C): 242°C
• Poids moléculaire: 162.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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