(S)-(−)-Citronellic acid - ≥98% , CAS No.2111-53-7

CAS: 2111-53-7 Cat. No.: S472338 Fórmula: C₁₀H₁₈O₂ Peso molecular: 170.25 Número EC: 623-663-3

GRADE & PURITY ≥98%

Synonyms

(S)-3,7-Dimethyloct-6-enoic acid | (S)-(-)-Citronellic acid, 98% | J-013855 | GJWSUKYXUMVMGX-VIFPVBQESA-N | (3S)-3,7-dimethyl-6-octenoic acid | (3S)-3,7-dimethyloct-6-enoic acid | CHEBI:144575 | (s)-citronellic acid | (S)-3,7-dimethyl-6-octenoic acid | (S

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Descripción general

Description

(S)-(-)-Citronellic acid may be used in the synthesis of trisubstituted piperidine substructures of the veratramine and jervine type, that can be building blocks for developing cyclopamine analogs.

Specifications

Sinónimos

(S)-3,7-Dimethyloct-6-enoic acid | (S)-(-)-Citronellic acid, 98% | J-013855 | GJWSUKYXUMVMGX-VIFPVBQESA-N | (3S)-3,7-dimethyl-6-octenoic acid | (3S)-3,7-dimethyloct-6-enoic acid | CHEBI:144575 | (s)-citronellic acid | (S)-3,7-dimethyl-6-octenoic acid | (S

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged,Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC(CCC=C(C)C)CC(=O)O

IUPAC Name

(3S)-3,7-dimethyloct-6-enoic acid

InChIKey

GJWSUKYXUMVMGX-VIFPVBQESA-N

INCHI

1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1

Isómeros SMILES

C[C@@H](CCC=C(C)C)CC(=O)O

WGK Alemania

3

CAS alternativo

18951-85-4

Peso molecular

170.25

Reaxy-Rn

1722959

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Medium-chain fatty acids Methyl-branched fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Unsaturated fatty acid - Fatty acyl - Fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• 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

• Sensibilidad: Heat sensitive
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Peso molecular: 170.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Preguntas frecuentes

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.

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

The CAS Number is 2111-53-7, the molecular formula is (CH3)2C=CHCH2CH2CH(CH3)CH2CO2H, and the molecular weight is 170.25 g/mol. InChIKey GJWSUKYXUMVMGX-VIFPVBQESA-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.