Myrac Aldehyde - ≥97%, Containing different amounts of 3-(4-Methyl-3-Pentenyl)Cyclohex-3-Ene-1-Carbaldehyde , CAS No.37677-14-8

CAS: 37677-14-8 Cat. No.: M189130 Molecular Weight: 192.3 EC Number: 253-617-4

GRADE & PURITY ≥97%, Containing different amounts of 3-(4-Methyl-3-Pentenyl)Cyclohex-3-Ene-1-Carbaldehyde

Synonyms

MQBIZQLCHSZBOI-UHFFFAOYSA-N | W-106522 | 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride | Myrac aldehyde | 4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde | Isohexenyl cyclohexenyl carboxaldeh

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MQBIZQLCHSZBOI-UHFFFAOYSA-N | W-106522 | 3, 5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3, 5-dimethoxyphenyl)-1-benzopyrylium chloride | Myrac aldehyde | 4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde | Isohexenyl cyclohexenyl carboxaldeh

Specifications & Purity

≥97%, Containing different amounts of 3-(4-Methyl-3-Pentenyl)Cyclohex-3-Ene-1-Carbaldehyde

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186766
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186766
• Canonical Smiles: CC(=CCCC1=CCC(CC1)C=O)C
• IUPAC Name: 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde
• InChIKey: MQBIZQLCHSZBOI-UHFFFAOYSA-N
• INCHI: 1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3
• Isomeric SMILES: CC(=CCCC1=CCC(CC1)C=O)C
• Molecular Weight: 192.3
• Reaxy-Rn: 1936411
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936411&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• 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

• Refractive Index: 1.4912
• Molecular Weight: 192.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 192.151 Da
• Monoisotopic Mass: 192.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1