GRADE & PURITY ≥95%(GC)

Synonyms

2-Phenylethyl formate | AI3-18542 | Formic acid, 2-phenylethyl ester | Phenethyl formate (natural) | FEMA No. 2864 | Phenethyl formate | 2-Fenylethylester kyseliny mravenci | 3X97A637DJ | phenethylformate | IKDIJXDZEYHZSD-UHFFFAOYSA- | beta -phenylethyl f

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-Phenylethyl formate | AI3-18542 | Formic acid, 2-phenylethyl ester | Phenethyl formate (natural) | FEMA No. 2864 | Phenethyl formate | 2-Fenylethylester kyseliny mravenci | 3X97A637DJ | phenethylformate | IKDIJXDZEYHZSD-UHFFFAOYSA- | beta -phenylethyl f

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504751434
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751434
• Canonical Smiles: C1=CC=C(C=C1)CCOC=O
• IUPAC Name: 2-phenylethyl formate
• InChIKey: IKDIJXDZEYHZSD-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)CCOC=O
• Molecular Weight: 150.18
• Reaxy-Rn: 2044524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044524&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: formate ester

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

• Refractive Index: 1.5
• Flash Point(°C): 103°C(lit.)
• Boil Point(°C): 117°C|30mmHg(lit.)
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 106.000
• 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

References

1. Xiaohua Zhao, Hong Ma, Qiusha Pan, Haiyi Wang, Xingkai Qian, Peifang Song, Liwei Zou, Mingqing Mao, Shuyue Xia, Guangbo Ge, Ling Yang.  (2020)  Theophylline Acetaldehyde as the Initial Product in Doxophylline Metabolism in Human Liver.  DRUG METABOLISM AND DISPOSITION,  48  (5): (345-352).  [PMID:32086296] [10.1124/dmd.119.089565]