Cyclopentanecarboxylic acid - ≥98% , CAS No.3400-45-1

CAS: 3400-45-1 Cat. No.: C104489 Formula: C₆H₁₀O₂ Molecular Weight: 114.14 Beilstein Registry Number: 2039729 EC Number: 222-269-5

GRADE & PURITY ≥98%

Synonyms

AB00138 | InChI=1/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8 | cyclopentane; formic acid | CYCLOPENTANE,CARBOXYLIC ACID | W-106757 | EN300-19928 | A822036 | Cyclopentanecarboxylic acid, 99% | EINECS 222-269-5 | UNII-Z6691VH94A | AM83283 | Cyclopentancarb

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AB00138 | InChI=1/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8 | cyclopentane; formic acid | CYCLOPENTANE,CARBOXYLIC ACID | W-106757 | EN300-19928 | A822036 | Cyclopentanecarboxylic acid, 99% | EINECS 222-269-5 | UNII-Z6691VH94A | AM83283 | Cyclopentancarb

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488182509

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182509

Canonical Smiles

C1CCC(C1)C(=O)O

IUPAC Name

cyclopentanecarboxylic acid

InChIKey

JBDSSBMEKXHSJF-UHFFFAOYSA-N

INCHI

1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)

Isomeric SMILES

C1CCC(C1)C(=O)O

WGK Germany

3

Molecular Weight

114.14

Beilstein

2039729

Reaxy-Rn

2039729

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2039729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

Associated Targets(Human)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Freezing Point(°C): -9 °C
• Refractive Index: 1.453-1.545
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93℃
• Boil Point(°C): 216°C
• Melt Point(°C): 4°C
• Molecular Weight: 114.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 92.700
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3400-45-1, the molecular formula is C6H10O2, and the molecular weight is 114.14 g/mol. InChIKey JBDSSBMEKXHSJF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.