Methyl α-hydroxyisobutyrate - ≥98% , CAS No.2110-78-3

CAS: 2110-78-3 Cat. No.: M100572 분자식: C₅H₁₀O₃ 분자량: 118.13 Beilstein Registry Number: 1746607 EC 번호: 218-301-2

GRADE & PURITY ≥98%

Synonyms

2-Hydroxyisobutyric Acid Methyl Ester | Methyl 2-Hydroxyisobutyrate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

2-Hydroxyisobutyric Acid Methyl Ester | Methyl 2-Hydroxyisobutyrate

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

504754895

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754895

정식 스마일

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

IUPAC Name

methyl 2-hydroxy-2-methylpropanoate

InChIKey

XYVQFUJDGOBPQI-UHFFFAOYSA-N

INCHI

1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3

이성체 SMILES

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

WGK 독일

3

UN 번호

1993

분자량

118.13

Beilstein

1746607

Reaxy-Rn

1746607

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1746607&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Tertiary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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: 1.411
• 발화점(°F): 107.6 °F
• 발화점(°C): 41℃
• 끓는점(°C): 137°C
• 분자량: 118.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.800
• 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