Hydroxyvalerenic acid

Base Information

• Chemical Name: Hydroxyvalerenic acid
• CAS No.: 1619-16-5
• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.338
• Hs Code.: 2918199090
• European Community (EC) Number: 605-271-4
• UNII: 043W90DL5F
• DSSTox Substance ID: DTXSID8033564
• Nikkaji Number: J14.962D
• Wikidata: Q105329072
• Metabolomics Workbench ID: 123644
• ChEMBL ID: CHEMBL1565922
• Mol file: 1619-16-5.mol

Synonyms:Hydroxyvalerenic Acid;1619-16-5;UNII-043W90DL5F;043W90DL5F;DTXSID8033564;Hydroxyvalerenic acid (constituent of valerian) [DSC];(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;DTXCID6013564;2-Propenoic acid, 3-[(1R,4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-;hydroxyvalerensaure;Hydroxyvalerens?ure;SCHEMBL4543164;CHEMBL1565922;2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [1R-[1.alpha.,4.alpha.(E),7.beta.,7a.alpha.]]-;HY-N7262;Tox21_200020;AKOS040760457;NCGC00091907-01;NCGC00091907-02;NCGC00091907-03;NCGC00257574-01;(2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid;CAS-1619-16-5;CS-0110986;Hydroxyvalerenic acid (constituent of valerian)

Chemical Property of Hydroxyvalerenic acid

Chemical Property:

• Vapor Pressure: 4.82E-09mmHg at 25°C
• Melting Point: 164.5-165.5°C
• Refractive Index: 1.548
• Boiling Point: 426 °C at 760 mmHg
• PKA: 4.88±0.19(Predicted)
• Flash Point: 225.6 °C
• PSA: 57.53000
• Density: 1.14 g/cm³
• LogP: 2.76070
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Ethanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 250.15689456
• Heavy Atom Count: 18
• Complexity: 420

Purity/Quality:

98% ^*data from raw suppliers

Hydroxyvalerenic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(C2=C(CC(C12)O)C)C=C(C)C(=O)O
• Isomeric SMILES: C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O
• Uses: Hydroxyvalerenic Acid is a constituent of valerian medicinal plant with putative pharmacological properties for the treatment of anxiety and insomnia. Inhibitor of GABAA receptors.

Technology Process of Hydroxyvalerenic acid

There total 1 articles about Hydroxyvalerenic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

acetoxyvalerenic acid (84638-55-1,81397-67-3) → hydroxyvalerenic acid (1619-16-5)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

acetoxyvalerenic acid