Butyl fatty acid - ≥96%, Total ester content , CAS No.123-95-5

CAS: 123-95-5 Cat. No.: B102989 Molecular Weight: 340.58 Beilstein Registry Number: 1792866 EC Number: 204-666-5

GRADE & PURITY ≥96%, Total ester content

Synonyms

Stearic acid butyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Stearic acid butyl ester

Specifications & Purity

≥96%, Total ester content

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504753452
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753452
• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)OCCCC
• IUPAC Name: butyl octadecanoate
• InChIKey: ULBTUVJTXULMLP-UHFFFAOYSA-N
• INCHI: 1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCC
• WGK Germany: 1
• RTECS: WI2900000
• Molecular Weight: 340.58
• Beilstein: 1792866
• Reaxy-Rn: 1792866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1792866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: fatty acid 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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.443
• Flash Point(°F): 320 °F
• Flash Point(°C): 160℃
• Boil Point(°C): 343°C
• Melt Point(°C): 27°C
• Molecular Weight: 340.600 g/mol
• XLogP3: 9.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 20
• Exact Mass: 340.334 Da
• Monoisotopic Mass: 340.334 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 250.000
• 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. Jun Lin, Yile Du, Xiaoxiao Ma, Yutong Li, Huidong Xie, Yabing Qi, Sijing Zhang.  (2023)  Choline chloride/urea etched carbon fiber to improve the elasticity of biomass-based carbon aerogel for efficient oil-water separation.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.131506]

2. Hualiang Xu, Liang Jiang, Anqian Yuan, Zhengkai Wei, Yuan Lei, Yuechuan Wang, Weibo Kong, Xiaowei Fu, Jingxin Lei.  (2022)  Facile preparation of reversible thermochromic phase change materials towards temperature-controlled information storage and self-reporting.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2022.104292]

3. Xiquan Ding, Qian Du, Fei Gao, Long Chen, Tingyu Wang, Fangyuan Chen, Zhanghua Zeng, Yan Wang, Haixin Cui, Bo Cui.  (2025)  Multiresponsive Zein Nanospheres for Avermectin B2 Delivery: Enhancing Root-Knot Nematode Control and Safety to Nontarget Organisms.  ACS Nano,      [PMID:40228096] [10.1021/acsnano.4c18103]