Propyl phenylacetate - Standard for GC, ≥99.5%(GC) , CAS No.106-36-5

CAS: 106-36-5 Cat. No.: P111532 Molecular Weight: 116.16 Beilstein Registry Number: 1699993 EC Number: 203-389-7

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

NSC 72022 | Tox21_301107 | n-Propyl propanoate | Propyl ester of propanoic acid | Propanoic acid, propyl ester | Propyl-propanoate | MFCD00009373 | n-Propylpropropionate | UNII-G09TRV00GK | FT-0631593 | MCSINKKTEDDPNK-UHFFFAOYSA-N | AMY21939 | chlorhexidi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 72022 | Tox21_301107 | n-Propyl propanoate | Propyl ester of propanoic acid | Propanoic acid, propyl ester | Propyl-propanoate | MFCD00009373 | n-Propylpropropionate | UNII-G09TRV00GK | FT-0631593 | MCSINKKTEDDPNK-UHFFFAOYSA-N | AMY21939 | chlorhexidi

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCOC(=O)CC
• IUPAC Name: propyl propanoate
• InChIKey: MCSINKKTEDDPNK-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
• Isomeric SMILES: CCCOC(=O)CC
• WGK Germany: 1
• RTECS: UF7100000
• UN Number: 3272
• Molecular Weight: 116.16
• Beilstein: 1699993
• Reaxy-Rn: 1699993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699993&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Wax monoesters

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: 1.3935
• Flash Point(°F): 66.2 °F
• Flash Point(°C): 19℃
• Boil Point(°C): 122-124°C
• Melt Point(°C): -76°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.900
• 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. Mingxia Yang, Senqing Fan, Jiaojiao Chen, Yu Chen, Chuang Li, Jiaxin Meng, Haijie Qing, Yangchao Liu, Zeyi Xiao.  (2023)  Enhanced n-propanol oxidation coupled with hydrogen evolution by electrocatalytic membrane structured reactor via flow-through operation.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.118923]

2. Yiwen Cao, Shenjie Zhu, Lin Zhang, Qun Cui, Haiyan Wang.  (2021)  Qualitative and quantitative determination of trace aldehydes and ketones in food preservative propionic acid for quality improvement.  Analytical Methods,  13  (26): (2989-2996).  [PMID:34124731] [10.1039/D1AY00742D]

3. Zihao Yang, Taiheng Yin, Fengfan Zhang, Wei Wu, Meiqin Lin, Zhaoxia Dong, Juan Zhang.  (2020)  Investigation on dispersion properties of CO2 and ester solvent mixtures using in situ FTIR spectroscopy.  RSC Advances,  10  (31): (18192-18199).  [PMID:35517203] [10.1039/D0RA00326C]

4. Li Hongling, Zhu Rongjiao, Xu Wei, Xu Hongfei, Dong Zeliang, Tian Yiling.  (2009)  Vapor−Liquid Equilibrium Data of (Carbon Dioxide + Methyl Propionate) and (Carbon Dioxide + Propyl Propionate) at Pressures from (1.00 to 12.00) MPa and Temperatures from (313.0 to 373.0) K†.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/je9001784]