2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

Base Information

• Chemical Name: 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
• CAS No.: 4586-68-9
• Molecular Formula: C15H24O3
• Molecular Weight: 252.354
• Hs Code.: 2918199090
• DSSTox Substance ID: DTXSID30963452
• Wikidata: Q72482233
• ChEMBL ID: CHEMBL1434009
• Mol file: 4586-68-9.mol

Synonyms:ilicic acid

Chemical Property of 2-[(2R,4aR,8S,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

Chemical Property:

• Vapor Pressure: 4.87E-08mmHg at 25°C
• Melting Point: 173-175 °C
• Boiling Point: 399.4°C at 760 mmHg
• PKA: 4.43±0.11(Predicted)
• Flash Point: 209.5°C
• PSA: 57.53000
• Density: 1.103g/cm³
• LogP: 2.98470
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.17254462
• Heavy Atom Count: 18
• Complexity: 376

Purity/Quality:

99%, ^*data from raw suppliers

Ilicicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCCC(C1CC(CC2)C(=C)C(=O)O)(C)O
• Isomeric SMILES: C[C@]12CCC[C@]([C@@H]1C[C@@H](CC2)C(=C)C(=O)O)(C)O