이소발레르산 - ≥99% , CAS No.503-74-2

CAS: 503-74-2 Cat. No.: I108281 분자식: C₅H₁₀O₂ 분자량: 102.13 Beilstein Registry Number: 1098522 EC 번호: 207-975-3

GRADE & PURITY ≥99%

Synonyms

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

Storage

Room temperature

Shipped In

보통

개요

포화산 합성 억제제

Specifications

동의어

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

사양 및 순도

≥99%

보관 조건

Room temperature

배송

보통

순수함

≥99%

이름과 식별자

Pubchem Sid

508813457

정식 스마일

CC(C)CC(=O)O

IUPAC Name

3-methylbutanoic acid

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

INCHI

1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

이성체 SMILES

CC(C)CC(=O)O

WGK 독일

1

RTECS

NY1400000

UN 번호

UN 3265

포장 그룹

II

분자량

102.13

Beilstein

1098522

Reaxy-Rn

1098522

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Branched fatty acids

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

관련 대상(비인간)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc22a20 Solute carrier family 22 member 20 (86 Activities)

Discover Target: Slc22a20

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (41 mg/ml at 20 °C), ether, chloroform, alcohols, and methanol (partially).
• 감도: Heat sensitive
• 굴절률: 1.399-1.407
• 발화점(°F): 70℃
• 발화점(°C): 70℃
• 끓는점(°C): 176°C
• 녹는점(°C): -35°C
• 분자량: 102.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 66.500
• 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