3-Cyclohexanepropionic acid - ≥99% , CAS No.701-97-3

CAS: 701-97-3 Cat. No.: C106974 Formula: C₉H₁₆O₂ Molecular Weight: 156.22 Beilstein Registry Number: 2042799 EC Number: 211-861-9

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

3-Cyclohexanepropionic acid can be used: 
• As a starting material in the synthesis of 2-[(1,2,4-triazol-3-yl)thio]acetamide derivatives for in vitro paraoxonase-1 (PON1) studies.
• To synthesize chemical intermediates such as cyclohexanepropanenitrile 
cyclohexanepropanamide , cyclohexanepropanol, and 1-oxaspiro  decan-2-one

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

3-Cyclohexanepropionic acid facilitates oral delivery of cromolyn via permeation across/through the membrane in rats.

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

Pubchem Sid

488184389

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184389

Canonical Smiles

C1CCC(CC1)CCC(=O)O

IUPAC Name

3-cyclohexylpropanoic acid

InChIKey

HJZLEGIHUQOJBA-UHFFFAOYSA-N

INCHI

1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)

Isomeric SMILES

C1CCC(CC1)CCC(=O)O

WGK Germany

3

Molecular Weight

156.22

Beilstein

2042799

Reaxy-Rn

2042799

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042799&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: Carbocyclic fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
• 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

Chemical and Physical Properties

• Solubility: Soluble in water 10g/ L.
• Sensitivity: Light & air sensitive.
• Freezing Point(°C): 16 °C
• Refractive Index: 1.464
• Flash Point(°F): 266℉
• Flash Point(°C): 130℃
• Boil Point(°C): 275.7°C
• Melt Point(°C): 14-17°C
• Molecular Weight: 156.220 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 701-97-3, the molecular formula is C9H16O2, and the molecular weight is 156.22 g/mol. InChIKey HJZLEGIHUQOJBA-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.