Anisyl propionate - ≥98% , CAS No.7549-33-9

CAS: 7549-33-9 Cat. No.: A694072 Formula: C₁₁H₁₄O₃ Molecular Weight: 194.23 EC Number: 231-433-5

GRADE & PURITY ≥98%

Synonyms

4-Methoxy-Benzenemethanol 1-Propanoate | Propanoic Acid (4-Methoxyphenyl)Methyl Ester | Propionic Acid (4-Methoxybenzyl) Ester | ANISYL PROPIONATE | (4-methoxyphenyl)methyl propanoate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methoxy-Benzenemethanol 1-Propanoate | Propanoic Acid (4-Methoxyphenyl)Methyl Ester | Propionic Acid (4-Methoxybenzyl) Ester | ANISYL PROPIONATE | (4-methoxyphenyl)methyl propanoate

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

528769260

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528769260

Canonical Smiles

CCC(=O)OCC1=CC=C(C=C1)OC

IUPAC Name

(4-methoxyphenyl)methyl propanoate

InChIKey

YWIJRJQYADFRTL-UHFFFAOYSA-N

INCHI

1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

Isomeric SMILES

CCC(=O)OCC1=CC=C(C=C1)OC

Molecular Weight

194.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Refractive Index: n20/D 1.508 (lit.)
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Boil Point(°C): 277℃ (lit.)
• Molecular Weight: 194.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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