Adipic acid - Ultra pure, ≥99.5%(HPLC) , CAS No.124-04-9

CAS: 124-04-9 Cat. No.: A108266 Formula: C₆H₁₀O₄ Molecular Weight: 146.14 Beilstein Registry Number: 1209788 EC Number: 204-673-3

GRADE & PURITY Ultra pure, ≥99.5%(HPLC)

Synonyms

1,4-Butanedicarboxylic acid | Hexanedioic acid

Storage

Room temperature

Shipped In

Normal

Overview

Adipic acid is a straight-chain aliphatic dicarboxylic acid, commonly used in the manufacturing of nylon-6,6 and plasticizers. Conventionally it was manufactured from petrochemicals but in recent days it can be synthesized from renewable substrates by means of biological methods.
Application
Adipic acid can be used as a starting material in the preparation of:
Aliphatic polyesters by reacting with ethyleneglycol/1,3 propyleneglycol/1,4-butanediol using inorganic acid as a catalyst.
Cyclopentanone using a weak base such as Na2CO3.
Linear polybutylene adipate (PBA) having carboxylic acids at the terminals by reacting with 1,4-butanediol.

Specifications

Synonyms

1,4-Butanedicarboxylic acid | Hexanedioic acid

Specifications & Purity

Ultra pure, ≥99.5%(HPLC)

Biochemical and Physiological Mechanisms

Presence of adipic acid in the urine of ketotic patients is utilized as a marker for diagnosing the degree of ketosis.

Storage

Room temperature

Shipped In

Normal

Grade

Ultra pure

Purity

≥99.5%(HPLC)

Names and Identifiers

• Pubchem Sid: 508813357
• Canonical Smiles: C(CCC(=O)O)CC(=O)O
• IUPAC Name: hexanedioic acid
• InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
• INCHI: 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
• Isomeric SMILES: C(CCC(=O)O)CC(=O)O
• WGK Germany: 1
• RTECS: AU8400000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 146.14
• Beilstein: 1209788
• Reaxy-Rn: 1209788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Dicarboxylic 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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Vero (26788 Activities)

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lef Anthrax lethal factor (7585 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Slc22a20 Solute carrier family 22 member 20 (86 Activities)

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

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Adipic acid is freely soluble in ethanol and methanol. It also dissolves in boiling water, and acetone. Additionally, the product is slightly soluble in water and cyclohexane and is practically insoluble in benzene and petroleum ether.
• Sensitivity: Moisture sensitive.
• Flash Point(°F): 384.8 °F
• Flash Point(°C): 196℃
• Boil Point(°C): 265°C
• Melt Point(°C): 153°C
• Molecular Weight: 146.140 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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