Carbestrol

Base Information

• Chemical Name: Carbestrol
• CAS No.: 1755-52-8
• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.36
• Hs Code.: 2918990090
• NSC Number: 19962
• DSSTox Substance ID: DTXSID70938669
• Nikkaji Number: J48.231E
• Wikipedia: Carbestrol
• Wikidata: Q25091491
• NCI Thesaurus Code: C28879
• ChEMBL ID: CHEMBL1893014
• Mol file: 1755-52-8.mol

Synonyms:CARBESTROL;1755-52-8;3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid;NSC-19962;U 2911;ORF 2166;UNII-C85AI8SOCH;3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid;BRN 2653888;MLS002638713;CHEBI:34610;3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(4-methoxyphenyl)-2-methyl-;3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl-;NSC19962;2-Methyl-3-ethyl-4-p-methoxyphenyl-delta(sup 3)-cyclohexene carboxylic acid;4-10-00-01138 (Beilstein Handbook Reference);6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro-[1,1'-biphenyl]-4-carboxylic acid;C85AI8SOCH;SCHEMBL9417514;CHEMBL1893014;DTXSID70938669;HMS3086P03;ORF-2166;NSC 19962;LS-57439;SMR001548183;WLN: L6UTJ AR DO1& B2 C1 DVQ;SR-01000880711;SR-01000880711-2;Q27116178;3-ethyl-4-p-methoxyphenyl-2-methyl-3-cyclohexene-1-carboxylic acid;6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylato

Chemical Property of Carbestrol

Chemical Property:

• Vapor Pressure: 5.09E-08mmHg at 25°C
• Melting Point: 157.5°C
• Refractive Index: 1.4500 (estimate)
• Boiling Point: 426.1°Cat760mmHg
• Flash Point: 152.3°C
• PSA: 46.53000
• Density: 1.081g/cm³
• LogP: 3.98950
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 274.15689456
• Heavy Atom Count: 20
• Complexity: 378

Purity/Quality:

99% ^*data from raw suppliers

CARBESTROL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC

Technology Process of Carbestrol

There total 6 articles about Carbestrol 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:

3-ethyl-2-methyl-4-oxo-cyclohexanecarboxylic acid ethyl ester (57124-75-1) → 3-ethyl-4-(4-methoxy-phenyl)-2-methyl-cyclohex-3-enecarboxylic acid (1755-52-8)

Guidance literature:

Multi-step reaction with 2 steps

2: anschliessendes Dehydratisieren

DOI:10.1021/ja01604a057

Reference yield:

3-ethyl-2-methyl-4-oxo-cyclohexanecarboxylic acid (103364-99-4) + 4-methoxyphenyl magnesium bromide (13139-86-1) → 3-ethyl-4-(4-methoxy-phenyl)-2-methyl-cyclohex-3-enecarboxylic acid (1755-52-8) + 5-ethyl-4-(4-methoxy-phenyl)-6-methyl-cyclohex-3-enecarboxylic acid (24771-50-4)

Guidance literature:

anschliessendes Dehydratisieren;

DOI:10.1021/ja01604a057

Reference yield:

5-ethyl-4-(4-methoxy-phenyl)-6-methyl-cyclohex-3-enecarboxylic acid (24771-50-4) + toluene-4-sulfonic acid (104-15-4) + acetic acid (64-19-7,77671-22-8) → 3-ethyl-4-(4-methoxy-phenyl)-2-methyl-cyclohex-3-enecarboxylic acid (1755-52-8)

Guidance literature:

DOI:10.1021/ja01604a057

upstream raw materials:

5-ethyl-4-(4-methoxy-phenyl)-6-methyl-cyclohex-3-enecarboxylic acid

toluene-4-sulfonic acid

acetic acid

3-ethyl-4-hydroxy-4-(4-methoxy-phenyl)-2-methyl-cyclohexanecarboxylic acid