Santonine, oxime

Base Information

• Chemical Name: Santonine, oxime
• CAS No.: 1618-82-2
• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.321
• European Community (EC) Number: 256-594-9
• NSC Number: 42038
• DSSTox Substance ID: DTXSID00417710
• ChEMBL ID: CHEMBL4296832
• Mol file: 1618-82-2.mol

Synonyms:NSC42038;1618-82-2;(3S,3aS,5aS,8E,9bS)-8-hydroxyimino-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one;SANTONINE, OXIME;Santonine oxime;(3S)-8-Hydroxyimino-3abeta,4,5,5a,8,9balpha-hexahydro-3beta,5aalpha,9-trimethylnaphtho[1,2-b]furan-2(3H)-one;50465-02-6;MLS002608349;[3S-(3alpha,3aalpha,5abeta,8E,9bbeta)]-3a,5,5a,9b-tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione 8-oxime;CHEMBL4296832;DTXSID00417710;(3S-(3alpha,3aalpha,5abeta,8E,9bbeta))-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8(3H,4H)-dione 8-oxime;Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, 8-oxime, (3S-(3alpha,3aalpha,5abeta,8E,9bbeta))-;NSC-42038;Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, oxime, (11S)-;Naphtho[1,8(3H,9bH)-dione, 3a,4,5,5a-tetrahydro-3,5a,9-trimethyl-, 8-oxime, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-

Chemical Property of Santonine, oxime

Chemical Property:

• Vapor Pressure: 1.54E-10mmHg at 25°C
• Boiling Point: 463.5°Cat760mmHg
• Flash Point: 234.1°C
• PSA: 58.89000
• Density: 1.32g/cm³
• LogP: 2.68070
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 261.13649347
• Heavy Atom Count: 19
• Complexity: 532

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C2CCC3(C=CC(=NO)C(=C3C2OC1=O)C)C
• Isomeric SMILES: C[C@H]1[C@@H]2CC[C@]3(C=C/C(=N\O)/C(=C3[C@H]2OC1=O)C)C

Technology Process of Santonine, oxime

There total 4 articles about Santonine, oxime 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:

santonin (481-06-1) → 6-hydroxy-3-hydroxyimino-eudesma-1,4-dien-12-oic acid-lactone (1618-82-2,50465-02-6)

Guidance literature:

With ethanol; hydroxylamine hydrochloride; calcium carbonate; at 75 - 80 ℃; Behandeln des Reaktionsprodukts mit Wasser;

Reference yield:

→ 6-hydroxy-3-hydroxyimino-eudesma-1,4-dien-12-oic acid-lactone (1618-82-2,50465-02-6)

Guidance literature:

With sodium hydroxide;

Reference yield:

→ 6-hydroxy-3-hydroxyimino-eudesma-1,4-dien-12-oic acid-lactone (1618-82-2,50465-02-6)

Guidance literature:

With ethanol; hydroxylamine hydrochloride; calcium carbonate; Behandeln mit Wasser;

upstream raw materials:

santonin

Downstream raw materials:

isohyposantonin

hyposantonin

hydroxylamine

santonin