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

CAS: 18881-04-4 Cat. No.: C337208 Formula: C₁₀H₁₆O Molecular Weight: 152.23 EC Number: 242-645-2

GRADE & PURITY ≥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

Overview

Product Describtion:

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

Specifications

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

Specifications & Purity

≥96%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

488186447

Pubchem Sid Url

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

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

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
    • 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: 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
• Description: 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

Chemical and Physical Properties

• x_specific_rotation: α20D-9° in chloroform; α20D+10° in ethanol
• x_flash_point_drop_centigrade: 87℃
• x_melt_point_char: 62-65° C (lit.)
• Molecular Weight: 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

Frequently Asked Questions

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.