Curcumenol - analytical standard , CAS No.19431-84-6

CAS: 19431-84-6 Cat. No.: C305297 Molecular Weight: 234.334

GRADE & PURITY Analytical standard

Synonyms

HMS3885G10 | CCG-266822 | AKOS030529143 | 6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)- | AC-34181 | Q-100237 | BRN 3094585 | Curcumenol | AS-76068 | 5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

HMS3885G10 | CCG-266822 | AKOS030529143 | 6H-3a, 6-Epoxyazulen-6-ol, 1, 2, 3, 4, 5, 8a-hexahydro-3, 8-dimethyl-5-(1-methylethylidene)-, (3S, 3aS, 6R, 8aS)- | AC-34181 | Q-100237 | BRN 3094585 | Curcumenol | AS-76068 | 5-beta-Guiaia-7(11), 9-dien-8-alpha-ol, 5, 8-epoxy

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O
• IUPAC Name: (1S,2S,5S,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undec-6-en-8-ol
• InChIKey: ISFMXVMWEWLJGJ-NZBPQXDJSA-N
• INCHI: 1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
• Isomeric SMILES: C[C@H]1CC[C@@H]2[C@]13CC(=C(C)C)[C@](O3)(C=C2C)O
• Molecular Weight: 234.334
• Reaxy-Rn: 3094585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3094585&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Pyrans Tetrahydrofurans Hemiacetals Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Pyran - Tetrahydrofuran - Hemiacetal - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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

• Flash Point(°C): 146.7℃
• Boil Point(°C): 349.3℃ at 760 mmHg
• Molecular Weight: 234.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 234.162 Da
• Monoisotopic Mass: 234.162 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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