4-(Hydroxymethyl)cyclohexanecarboxylic Acid - ≥98%, cis- and trans- mixture , CAS No.13380-84-2

CAS: 13380-84-2 Cat. No.: H157334 Fórmula: C₈H₁₄O₃ Peso molecular: 158.2 Número EC: 680-043-5

GRADE & PURITY ≥98%, cis- and trans- mixture

Synonyms

AS-65828 | EN300-173005 | 4-Carboxy-1-cyclohexanemethanol | BB 0237641 | 4-Carboxy-1-cyclohexanemethanol (cis- and trans- mixture) | MFCD10566907 | 4-(Hydroxymethyl)cyclohexanecarboxic acid | 4-(Hydroxymethyl)cyclohexanecarboxylicacid | H1015 | SCHEMBL662

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-65828 | EN300-173005 | 4-Carboxy-1-cyclohexanemethanol | BB 0237641 | 4-Carboxy-1-cyclohexanemethanol (cis- and trans- mixture) | MFCD10566907 | 4-(Hydroxymethyl)cyclohexanecarboxic acid | 4-(Hydroxymethyl)cyclohexanecarboxylicacid | H1015 | SCHEMBL662

Especificaciones y pureza

≥98%, cis- and trans- mixture

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504757820

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757820

Sonrisas canónicas

C1CC(CCC1CO)C(=O)O

IUPAC Name

4-(hydroxymethyl)cyclohexane-1-carboxylic acid

InChIKey

VQMIUUBKKPIDBN-UHFFFAOYSA-N

INCHI

1S/C8H14O3/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7,9H,1-5H2,(H,10,11)

Isómeros SMILES

C1CC(CCC1CO)C(=O)O

RTECS

GU8582500

Peso molecular

158.2

Reaxy-Rn

14569798

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14569798&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Primary alcohols 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 - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 158.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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