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

CAS: 77-54-3 Cat. No.: C117681 분자식: C₁₇H₂₈O₂ 분자량: 264.4 Beilstein Registry Number: 2052432 EC 번호: 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

동의어

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

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 504767532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767532
• 정식 스마일: 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
• 이성체 SMILES: C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C
• WGK 독일: 2
• 분자량: 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
    • 분류 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.499
• 끓는점(°C): >200°C
• 녹는점(°C): 44-46°C
• 분자량: 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