Cedryl acetate - ≥97% , CAS No.77-54-3

CAS: 77-54-3 Cat. No.: C117681 Molecular Weight: 264.4 Beilstein Registry Number: 2052432 EC Number: 201-036-1

GRADE & PURITY ≥97%

Synonyms

8.beta.H-Cedran-8-ol, acetate | (+)-Cedryl acetate, technical, >=90% (sum of enantiomers, GC) | 0WS0WJ9WNV | SCHEMBL17409526 | (3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate | AC7943 | Cedrol, acetate | Nalpha, N?-Bis-b

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

8.beta.H-Cedran-8-ol, acetate | (+)-Cedryl acetate, technical, >=90% (sum of enantiomers, GC) | 0WS0WJ9WNV | SCHEMBL17409526 | (3R, 3aS, 6R, 7R, 8aS)-3, 6, 8, 8-Tetramethyloctahydro-1H-3a, 7-methanoazulen-6-yl acetate | AC7943 | Cedrol, acetate | Nalpha, N?-Bis-b

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767532
• Canonical Smiles: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C
• IUPAC Name: [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
• InChIKey: HQKQRXZEXPXXIG-DTWJZALFSA-N
• INCHI: 1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C
• WGK Germany: 2
• Molecular Weight: 264.4
• Beilstein: 2052432
• Reaxy-Rn: 2052432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052432&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: Cedrane and isocedrane sesquiterpenoids
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cedrane sesquiterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
• 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: 1.499
• Boil Point(°C): >200°C
• Melt Point(°C): 44-46°C
• Molecular Weight: 264.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 264.209 Da
• Monoisotopic Mass: 264.209 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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