Isobutyl acetate(IBAC) - ≥99% , CAS No.110-19-0

CAS: 110-19-0 Cat. No.: I110418 Peso molecular: 116.16 Beilstein Registry Number: 1741909 Número EC: 203-745-1

GRADE & PURITY ≥99%

Synonyms

A0034 | CHEBI:50569 | FEMA 2175 | Isobutylester kyseliny octove [Czech] | Tri Iso Butyl Acetate | AI3-15305 | CAS-110-19-0 | ISOBUTYL ACETATE [FHFI] | Tri IBAC | ISOBUTYL ACETATE [INCI] | ISOBUTYL ACETATE | iso-butyl acetate | NCGC00249107-01 | UN 1213 |

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

Isobutyl acetate (IBA), one of the isomers of butyl acetate, is an odorant found in fruits. Vapor-liquid equilibria of its binary mixture with isobutyl alcohol at 20 and 101.3kPa have been evaluated. Its synthesis via lipase-catalyzed esterification reaction has been reported.

Specifications

Sinónimos

A0034 | CHEBI:50569 | FEMA 2175 | Isobutylester kyseliny octove [Czech] | Tri Iso Butyl Acetate | AI3-15305 | CAS-110-19-0 | ISOBUTYL ACETATE [FHFI] | Tri IBAC | ISOBUTYL ACETATE [INCI] | ISOBUTYL ACETATE | iso-butyl acetate | NCGC00249107-01 | UN 1213 |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180662
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180662
• Sonrisas canónicas: CC(C)COC(=O)C
• IUPAC Name: 2-methylpropyl acetate
• InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
• Isómeros SMILES: CC(C)COC(=O)C
• WGK Alemania: 1
• RTECS: AI4025000
• Número ONU: 1213
• Grupo de embalaje: II
• Peso molecular: 116.16
• Beilstein: 1741909
• Reaxy-Rn: 1741909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741909&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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: acetate 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Miscible with ethanol, ether, methanol and acetone. Slightly miscible with water and carbon tetrachloride.
• Índice de refracción: 1.39
• Punto de inflamación (°F): 71.6 °F
• Punto de inflamación (°C): 22℃
• Punto de ebullición (°C): 118°C
• Punto de fusión (°C): -99°C
• Peso molecular: 116.160 g/mol
• XLogP3: 1.800
• 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: 76.600
• 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

Referencias

1. Nan He, Chunxiao Zhang, Kaiyang Hou, Hongxiao Yu, Donghai Zhang, Mengying Chen, Kaiqiang Zhang, Xu Wang.  (2023)  A comprehensive study on flavor/cyclodextrin inclusion complexes.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.132613]

2. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]

3. Chun-Mei Zhang, Ming-Jie Xu, Yuan Gong, Xue-Wei Li, Jin-Jin Huang, Sheng-Fang Zhou, Ke Xing, Sheng Qin.  (2020)  Identification and characterization of nematicidal activity of organic volatiles from a Pseudomonad rhizobacterium.  Rhizosphere,      [PMID:] [10.1016/j.rhisph.2020.100244]

4. Yuping Shen, Man Wang, Jinwei Zhou, Yufei Chen, Lili Xu, Mengru Wu, Guohua Xia, James P. Tam, Jiangnan Yu, Xiying Teng, Huan Yang, Xiaobin Jia.  (2019)  Eco-efficient biphasic enzymatic hydrolysis for the green production of rare baohuoside I.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:31615677] [10.1016/j.enzmictec.2019.109431]

5. Ruirui Li, Dongyue Yang, Zhiyu Li, Xiaohong Tang, Ke Zhong, Yan Ding, Xiaomei Han, Xueqiang Guan, Yuxia Sun.  (2025)  The effect of stem contact fermentation on the quality of Cabernet Sauvignon and Merlot wines from Yantai, China.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.105872]

6. Mobarak Syed Husne, Basit Abdul, Wu Lei, Khurshid Aroosa, Gui Shun-Hua, Hu Chao-Xing, Liu Tong-Xian.  (2025)  Identification of a potent attractant and oviposition stimulant blend for Bactrocera dorsalis for sustainable pest management.  Scientific Reports,  15  (1): (1-13).  [PMID:40254634] [10.1038/s41598-025-96277-z]

7. Guoqiang Zhou, Yue Zhang, Xinzhu Liu, Yufei Zhang, Jiaqi Li, Jiacheng Li, Zijie Zhang, Gang Shu, Hualin Fu, Funeng Xu, Juchun Lin, Wei Zhang.  (2026)  Measurement, Modeling, and Thermodynamic Evaluation of Sulbutiamine Solubility in 11 Monosolvents and One Binary Solvent Mixture from 278.15 to 318.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.5c00810]