(S)-cis-Verbenol - ≥96%, mixture of isomers , CAS No.18881-04-4

CAS: 18881-04-4 Cat. No.: C337208 分子式: C₁₀H₁₆O 分子量: 152.23 EC番号: 242-645-2

グレード＆純度 ≥96%, mixture of isomers

Synonyms

AS-70919 | Benzoylethylecgonin | XR9T57F48T | (-)-cis-Verbenol | Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)- | Verbenol, (S)-cis- | Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2R,5R)-rel- | SCHEMBL1302577 | Debrisoquin hemisulfate

Storage

Room temperature

Shipped In

Normal

概要

Product Describtion:

(S)-cis-verbenol is an aggregation pheromone component in the bark beetles. It shows potent anti-oxidative and anti-inflammatory activities.

仕様

同義語

AS-70919 | Benzoylethylecgonin | XR9T57F48T | (-)-cis-Verbenol | Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)- | Verbenol, (S)-cis- | Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1R,2R,5R)-rel- | SCHEMBL1302577 | Debrisoquin hemisulfate

仕様と純度

≥96%, mixture of isomers

保管条件

Room temperature

入荷

Normal

純度

≥96%

名前と識別子

パブケム・シド

488186447

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488186447

カノニカル・スマイル

CC1=CC(C2CC1C2(C)C)O

IUPAC Name

(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

InChIKey

WONIGEXYPVIKFS-YIZRAAEISA-N

INCHI

1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1

異性体SMILES

CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O

WGKドイツ

3

分子量

152.23

Reaxy-Rn

1861458

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861458&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pinane monoterpenoid - Bicyclic monoterpenoid - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

化学的性質と物理的性質

• 比旋光度［α］: α20D-9° in chloroform; α20D+10° in ethanol
• 引火点（°C）: 87℃
• 融点（°C）: 62-65° C (lit.)
• 分子量: 152.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 215.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18881-04-4, the molecular formula is C10H16O, and the molecular weight is 152.23 g/mol. InChIKey WONIGEXYPVIKFS-YIZRAAEISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.