sec-Butyl acetate - Standard for GC, ≥99.5%(GC) , CAS No.105-46-4

CAS: 105-46-4 Cat. No.: B108578 Molecular Weight: 116.16 EC Number: 203-300-1

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

Synonyms

SEC-BUTYL ACETATE DL-FORM [MI] | 2-Butyl acetate | sec-Butyl acetate, 99% | A0025 | 2-BUTYL ACETATE, (+/-)- | 4-02-00-00148 (Beilstein Handbook Reference) | 1-Methylpropyl acetate | J-001429 | SEC-BUTYL ACETATE | Gelva | SEC-BUTYL ACETATE, (+/-)- | Acetic

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

SEC-BUTYL ACETATE DL-FORM [MI] | 2-Butyl acetate | sec-Butyl acetate, 99% | A0025 | 2-BUTYL ACETATE, (+/-)- | 4-02-00-00148 (Beilstein Handbook Reference) | 1-Methylpropyl acetate | J-001429 | SEC-BUTYL ACETATE | Gelva | SEC-BUTYL ACETATE, (+/-)- | Acetic

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCC(C)OC(=O)C
• IUPAC Name: butan-2-yl acetate
• InChIKey: DCKVNWZUADLDEH-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
• Isomeric SMILES: CCC(C)OC(=O)C
• WGK Germany: 3
• RTECS: AF7380000
• UN Number: 1123
• Packing Group: II
• Molecular Weight: 116.16
• Reaxy-Rn: 1720689
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720689&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: 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

• Solubility: Not soluble in water, but miscible with most organic solvents such as ethanol and ether.
• Refractive Index: 1.389
• Flash Point(°F): 16 °C
• Flash Point(°C): 16°C
• Boil Point(°C): 111-112°C
• Melt Point(°C): -99°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 78.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Xia Yin, Chaochen Du, Jingjing Li, Wenbo Jiang, Yigang Ding, Hongmei Du, Zhiping Du, Zhiguo Yan.  (2019)  Isobaric Vapor–Liquid Equilibria of Binary Mixtures of Diethyl Carbonate with Isopropyl Acetate, sec-Butyl Acetate, or Isoamyl Acetate at 101.3 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.9b00430]

2. Xumeng Wang, Qunjie Xu, Haikun Yu, Jie Xu.  (2019)  Synthesis of high-solid, low-viscosity hydroxy acrylic resin modified with TBCHA.  Journal of Saudi Chemical Society,      [PMID:] [10.1016/j.jscs.2019.04.005]

3. Li Yunyan, Mao Wenping, Liu Chaoyang, Zhang Xu, Wang Junfeng.  (2019)  Quantitative Determination of Fatty Acid Compositions in Edible Oils Using J-Selective 13C QDEPT.  Food Analytical Methods,  12  (4): (991-997).  [PMID:] [10.1007/s12161-019-01432-8]

4. Yilong Wang, Yongkai Xu, Yun Zhang, Aijun Sun, Yunfeng Hu.  (2018)  Utilization of deep-sea microbial esterase PHE21 to generate chiral sec-butyl acetate through kinetic resolutions.  CHIRALITY,  30  (8): (1027-1035).  [PMID:29885046] [10.1002/chir.22983]

5. Zhiping Liu, Jiansheng Li, Yanmin Huang, Weiguo Li, Chunrui Cai, Qiang Hu, Yanlin Chen, Jianguo Cui.  (2026)  Lufenuron Dual-Carrier Nanoformulation: Controlled Release and Systemic Translocation viaβ-Cyclodextrin Octadecanoate and Urea-Formaldehyde Resin.  LANGMUIR,      [PMID:41629739] [10.1021/acs.langmuir.5c05447]