Tetrahydro-beta-carotene/eta-Carotene

Base Information

• Chemical Name: Tetrahydro-beta-carotene/eta-Carotene
• CAS No.: 40772-88-1
• Molecular Formula: C₄₀H₆₀
• Molecular Weight: 540.916
• DSSTox Substance ID: DTXSID101318433
• Metabolomics Workbench ID: 28891
• Nikkaji Number: J39.829B,J274.762F
• Wikidata: Q76507261
• Mol file: 40772-88-1.mol

Synonyms:Tetrahydro-beta-carotene/ eta-Carotene;eta-Carotene;h-Carotene;40772-88-1;DTXSID101318433;LMPR01070133;7,7',8,8'-Tetrahydro-b,b-carotene;7,7',8,8'-Tetrahydro-beta,beta-carotene

Chemical Property of Tetrahydro-beta-carotene/eta-Carotene

Chemical Property:

• XLogP3: 13.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 12
• Exact Mass: 540.469501914
• Heavy Atom Count: 40
• Complexity: 1030

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC2=C(CCCC2(C)C)C)C)C
• Isomeric SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC2=C(CCCC2(C)C)C)\C)\C)/C)/C

Technology Process of Tetrahydro-beta-carotene/eta-Carotene

There total 8 articles about Tetrahydro-beta-carotene/eta-Carotene 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: 60.0%

(3'E,5'E,7'E)-2-(3',7'-dimethyldeca-3',5',7',9'-tetraen-1'-yl)-1,3,3-trimethylcyclohex-1-ene (1376709-64-6) → 1,3,3-trimethyl-2-(3'-methylbut-3'-en-1'-yl)cyclohex-1-ene + 7,8,7',8'-tetrahydro-β,β-carotene (127000-61-7,40772-88-1) + (E)-1,3,3-trimethyl-2-(3'-methylhexa-3',5'-dien-1-yl)cyclohex-1-ene (121402-00-4)

Guidance literature:

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; In dichloromethane; at 50 ℃; for 5h;

DOI:10.1021/np300230t

Reference yield:

ethyl (2E,4E,6E)-3,7-dimethyl-9-(2',6',6'-trimethylcyclohex-1'-en-1'-yl)nona-2,4,6-trienoate (51077-41-9,51077-42-0,51077-43-1,51096-73-2) → 1,3,3-trimethyl-2-(3'-methylbut-3'-en-1'-yl)cyclohex-1-ene + 7,8,7',8'-tetrahydro-β,β-carotene (127000-61-7,40772-88-1) + (E)-1,3,3-trimethyl-2-(3'-methylhexa-3',5'-dien-1-yl)cyclohex-1-ene (121402-00-4)

Guidance literature:

Multi-step reaction with 4 steps

1.1: diisobutylaluminium hydride / tetrahydrofuran; hexane / 0.5 h / -78 °C

2.1: manganese(IV) oxide; sodium carbonate / tetrahydrofuran / 5 h / 0 - 25 °C

3.1: 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 - 25 °C

3.2: 2 h / -78 - 25 °C

4.1: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 5 h / 50 °C

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; manganese(IV) oxide; n-butyllithium; diisobutylaluminium hydride; sodium carbonate; In tetrahydrofuran; hexane; dichloromethane; 3.2: Wittig reaction;

DOI:10.1021/np300230t

Reference yield:

(E)-3-methyl-5-(2',6',6'-trimethylcyclohex-1'-en-1'-yl)pent-2-en-1-ol (18665-81-1) → 1,3,3-trimethyl-2-(3'-methylbut-3'-en-1'-yl)cyclohex-1-ene + 7,8,7',8'-tetrahydro-β,β-carotene (127000-61-7,40772-88-1) + (E)-1,3,3-trimethyl-2-(3'-methylhexa-3',5'-dien-1-yl)cyclohex-1-ene (121402-00-4)

Guidance literature:

Multi-step reaction with 6 steps

1.1: manganese(IV) oxide; sodium carbonate / tetrahydrofuran / 5 h / 0 - 25 °C

2.1: 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; n-butyllithium / tetrahydrofuran; hexane / 0.5 h / 0 - 78 °C

2.2: 47.5 h / -78 - 25 °C

3.1: diisobutylaluminium hydride / tetrahydrofuran; hexane / 0.5 h / -78 °C

4.1: manganese(IV) oxide; sodium carbonate / tetrahydrofuran / 5 h / 0 - 25 °C

5.1: 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 - 25 °C

5.2: 2 h / -78 - 25 °C

6.1: tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride / dichloromethane / 5 h / 50 °C

With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; manganese(IV) oxide; n-butyllithium; diisobutylaluminium hydride; sodium carbonate; In tetrahydrofuran; hexane; dichloromethane; 2.2: Horner-Wadsworth-Emmons olefination / 5.2: Wittig reaction;

DOI:10.1021/np300230t

upstream raw materials:

(2E,4E,6E)-3,7-dimethyl-9-(2',6',6'-trimethylcyclohex-1'-en-1'-yl)nona-2,4,6-trien-1-ol

(3'E,5'E,7'E)-2-(3',7'-dimethyldeca-3',5',7',9'-tetraen-1'-yl)-1,3,3-trimethylcyclohex-1-ene

(E)-3-methyl-5-(2',6',6'-trimethylcyclohex-1'-en-1'-yl)pent-2-enal

4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-on

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