Anisyl Formate - ≥98% , CAS No.122-91-8

CAS: 122-91-8 Cat. No.: A302664 Molecular Weight: 166.17 EC Number: 204-582-9

GRADE & PURITY ≥98%

Synonyms

4-Methoxybenzyl formate|Anisyl formate|122-91-8|(4-methoxyphenyl)methyl formate|p-Methoxybenzyl formate|Anisyl alcohol, formate|Anisyl methanoate|Benzenemethanol, 4-methoxy-, 1-formate|p-Methoxybenzyl alcohol, formate|BENZENEMETHANOL, 4-METHOXY-, FORMATE|

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4-Methoxybenzyl formate | Anisyl formate | 122-91-8 | (4-methoxyphenyl)methyl formate | p-Methoxybenzyl formate | Anisyl alcohol, formate | Anisyl methanoate | Benzenemethanol, 4-methoxy-, 1-formate | p-Methoxybenzyl alcohol, formate | BENZENEMETHANOL, 4-METHOXY-, FORMATE |

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183437
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183437
• Canonical Smiles: COC1=CC=C(C=C1)COC=O
• IUPAC Name: (4-methoxyphenyl)methyl formate
• InChIKey: XPDORSROGAZEGY-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)COC=O
• Molecular Weight: 166.17
• Reaxy-Rn: 3249445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3249445&ln=

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

• Flash Point(°C): >113 °C
• Boil Point(°C): 220 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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