(-)-Menthyl Succinate - ≥98% , CAS No.77341-67-4

CAS: 77341-67-4 Cat. No.: M158015 Formule: C₁₄H₂₄O₄ Poids moléculaire: 256.34 Numéro CE: 426-890-4

GRADE & PURITY ≥98%

Synonyms

Succinic Acid (-)-Menthyl Ester | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl Succinate | Succinic Acid (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl Ester

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

Succinic Acid (-)-Menthyl Ester | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl Succinate | Succinic Acid (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl Ester

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Protected from light,Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C

IUPAC Name

4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid

InChIKey

BLILOGGUTRWFNI-GRYCIOLGSA-N

INCHI

1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1

Isomères SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)O)C(C)C

Poids moléculaire

256.34

Reaxy-Rn

1880410

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1880410&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Sensibilité: Light sensitive
• Rotation spécifique [α]: -65° (C=5,CHCl3)
• Point de fusion (°C): 64 °C
• Poids moléculaire: 256.339 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 256.167 Da
• Monoisotopic Mass: 256.167 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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