Isoamyl Isovalerate - ≥98% , CAS No.659-70-1

CAS: 659-70-1 Cat. No.: I102633 Peso molecular: 172.26 Número EC: 211-536-1

GRADE & PURITY ≥98%

Synonyms

AI3-06045 | Apple essence | Isoamyl valerianate | Isopentyl isopentanoate | WLN: 1Y1&2OV1Y1&1 | XINCECQTMHSORG-UHFFFAOYSA- | ISOAMYL ISOVALERATE [FHFI] | 3-Methylbutyl isovalerate | FEMA No. 2085 | ISOAMYL ISOVALERATE [FCC] | NSC6565 | NSC-6565 | 3-Methyl

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Sinónimos

AI3-06045 | Apple essence | Isoamyl valerianate | Isopentyl isopentanoate | WLN: 1Y1&2OV1Y1&1 | XINCECQTMHSORG-UHFFFAOYSA- | ISOAMYL ISOVALERATE [FHFI] | 3-Methylbutyl isovalerate | FEMA No. 2085 | ISOAMYL ISOVALERATE [FCC] | NSC6565 | NSC-6565 | 3-Methyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181711
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181711
• Sonrisas canónicas: CC(C)CCOC(=O)CC(C)C
• IUPAC Name: 3-methylbutyl 3-methylbutanoate
• InChIKey: XINCECQTMHSORG-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
• Isómeros SMILES: CC(C)CCOC(=O)CC(C)C
• WGK Alemania: 2
• RTECS: NY1508000
• Peso molecular: 172.26
• Reaxy-Rn: 1753884
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753884&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Miscible with Ether,Alcohol
• Índice de refracción: 1.412
• Punto de inflamación (°F): 67℃
• Punto de inflamación (°C): 67℃
• Punto de ebullición (°C): 192-193°C
• Peso molecular: 172.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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

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. Yaluan Bi, Xuan Zhang, Xuefei Chang, Jiaxin Li, Shan Xiao, Bo Zhang, Cong Dang, Linlin Sun, Hongwei Yao, Qi Fang, Fang Wang, Gongyin Ye.  (2023)  Olfactory behavioral responses of two Drosophila species and their pupal parasitoid to volatiles from bananas.  PEST MANAGEMENT SCIENCE,  79  (11): (4309-4318).  [PMID:37357260] [10.1002/ps.7628]

3. Shuangshou Wang, Jianing Hui, Yangrui Si, Tianyou Geng, Chunyan Yang, Yanshang Kang, Daojin Li, Mingfu Ye, Tingxuan Yan, Caibo Yue.  (2025)  Deep-eutectic solvent coated paper: A reusable multi-purpose device for rapid visualization, adulteration identification, efficient removal and recycling of dyes in both food and environmental samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.112625]

4. Shuangshou Wang, Lu Zhang, Haili Wang, Yu Wu, Mingfu Ye, Tingxuan Yan, Yang Chen, Tao Ma, Jin Ye.  (2024)  Halochromy incorporated with inner filter effect-based fluorescence quenching: A dual-response strategy for spoilage sensing of proteinous foods with rapid and irreversible readout.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2024.135631]

5. Dehao Meng, Dongbo Zhao, Zhichao Zhao, Xiaoxue Wang, Yi Wu, Yonghui Li, Zhaolin Lv, Qilin Zhong.  (2025)  Revealing key aroma compounds and the potential metabolic pathways in sea buckthorn berries.  FOOD CHEMISTRY,      [PMID:39986073] [10.1016/j.foodchem.2025.143430]

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. Gang Yang, Xinrui Zhang, Muying Du, Kewei Chen, András Nagy, Krisztina Takács, Ferenc Hegyi, Amel Ahmed Ibrahim, Nassra Dabour, Sameh Awad, Zsolt Zalán, Jianquan Kan.  (2025)  Exploring the biocontrol performance of an unconventional yeast (Geotrichum candidum XG1) against Aspergillus flavus in corn (Zea mays L.) and its underlying mechanisms and safety.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2025.111491]