Isovaleric anhydride - ≥95%(GC) , CAS No.1468-39-9

CAS: 1468-39-9 Cat. No.: I464093 분자식: C₁₀H₁₈O₃ 분자량: 186.25 EC 번호: 215-994-3

GRADE & PURITY ≥95%(GC)

Synonyms

isovaleric acid anhydride | L6G86855EH | 3-Methylbutyric anhydride | DTXSID70870878 | Epihydrinaldehyde | ISOVALERYL ANHYDRIDE | MFCD00015051 | FT-0627535 | NSC-222371 | Butanoic acid, 3-methyl-, anhydride | UNII-L6G86855EH | Isovaleric anhydride | AKOS02

Storage

Room temperature

Specifications

동의어

isovaleric acid anhydride | L6G86855EH | 3-Methylbutyric anhydride | DTXSID70870878 | Epihydrinaldehyde | ISOVALERYL ANHYDRIDE | MFCD00015051 | FT-0627535 | NSC-222371 | Butanoic acid, 3-methyl-, anhydride | UNII-L6G86855EH | Isovaleric anhydride | AKOS02

사양 및 순도

≥95%(GC)

보관 조건

Room temperature

순수함

≥95%(GC)

이름과 식별자

정식 스마일

CC(C)CC(=O)OC(=O)CC(C)C

IUPAC Name

3-methylbutanoyl 3-methylbutanoate

InChIKey

FREZLSIGWNCSOQ-UHFFFAOYSA-N

INCHI

1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3

이성체 SMILES

CC(C)CC(=O)OC(=O)CC(C)C

WGK 독일

3

분자량

186.25

Reaxy-Rn

1635850

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1635850&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid anhydrides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

화학 및 물리적 특성

• 굴절률: 1.41
• 발화점(°F): 195°F
• 발화점(°C): 91°C
• 끓는점(°C): 215°C
• 녹는점(°C): -65℃
• 분자량: 186.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 186.126 Da
• Monoisotopic Mass: 186.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 163.000
• 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