(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

Base Information

• Chemical Name: (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
• CAS No.: 81397-67-3
• Molecular Formula: C17H24 O4
• Molecular Weight: 292.3701
• DSSTox Substance ID: DTXSID3033145
• Nikkaji Number: J933.948E
• Wikidata: Q81984050
• ChEMBL ID: CHEMBL1401208
• Mol file: 81397-67-3.mol

Synonyms:acetylvalerenolic acid

Chemical Property of (E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

Chemical Property:

• Vapor Pressure: 1.73E-08mmHg at 25°C
• Boiling Point: 427 °C at 760 mmHg
• Flash Point: 150.3 °C
• PSA: 63.60000
• Density: 1.13 g/cm³
• LogP: 3.33150
• Storage Temp.: -20°C
• Solubility.: Chloroform (Sparingly), Ethanol (Slightly, Sonicated), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.16745924
• Heavy Atom Count: 21
• Complexity: 515

Purity/Quality:

99%, ^*data from raw suppliers

Acetoxyvalerenic acid analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
• Isomeric SMILES: C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O
• Uses: Acetoxyvalerenic Acid (A165400) combined with valerenic acid extracts could be used for treatment and prophylaxis of GABA-related disorders such as anxiety, depression, restlessness and insomnia.