3,5,5-Trimethyl-2-cyclohexen-1-ol

Base Information

• Chemical Name: 3,5,5-Trimethyl-2-cyclohexen-1-ol
• CAS No.: 470-99-5
• Deprecated CAS: 114818-71-2
• Molecular Formula: C9H16O
• Molecular Weight: 140.225
• Hs Code.: 29061990
• European Community (EC) Number: 207-433-6
• NSC Number: 263506
• UNII: LZM50UCC5Y
• DSSTox Substance ID: DTXSID6047072
• Nikkaji Number: J12.028F
• Wikidata: Q27283271
• Metabolomics Workbench ID: 130600
• ChEMBL ID: CHEMBL3182691
• Mol file: 470-99-5.mol

Synonyms:3,5,5-Trimethyl-2-cyclohexen-1-ol;470-99-5;Isophorol;3,5,5-Trimethylcyclohex-2-en-1-ol;2-Cyclohexen-1-ol, 3,5,5-trimethyl-;UNII-LZM50UCC5Y;LZM50UCC5Y;DTXSID6047072;EINECS 207-433-6;NSC 263506;NSC-263506;AI3-33976;3,5,5-trimethyl-cyclohex-2-en-1-ol;(+/-)-ISOPHOROL;SCHEMBL1639680;CHEMBL3182691;DTXCID4027072;ISOPHOROL, (+/-)-;Tox21_302344;2-Cyclohexen-1-ol,5,5-trimethyl-;MFCD00001554;NSC263506;AKOS000119401;AKOS017278271;AKOS040764795;3,5,5-TRIMETHYLCYCLOHEX-2-ENOL;NCGC00256203-01;BS-52076;CAS-470-99-5;3,5,5-Trimethyl-2-cyclohexen-1-ol, 96%;CS-0163027;FT-0614412;EN300-20512;D94704;3,5,5 - trimethylcyclohex - 2 - en - 1 - ol;Q27283271;Z104478472

Chemical Property of 3,5,5-Trimethyl-2-cyclohexen-1-ol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.161mmHg at 25°C
• Refractive Index: n20/D 1.472(lit.)
• Boiling Point: 188.9 °C at 760 mmHg
• PKA: 14.74±0.60(Predicted)
• Flash Point: 77.9 °C
• PSA: 20.23000
• Density: 0.915 g/cm³
• LogP: 2.11360
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 140.120115130
• Heavy Atom Count: 10
• Complexity: 156

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5,5-Trimethyl-2-cyclohexen-1-ol 96% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(CC(C1)(C)C)O

Technology Process of 3,5,5-Trimethyl-2-cyclohexen-1-ol

There total 18 articles about 3,5,5-Trimethyl-2-cyclohexen-1-ol 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: 99.0%

Phenyl vinyl ketone (768-03-6,26742-84-7) → phorone (504-20-1) + isophorol (470-99-5)

Guidance literature:

With aluminium tris(2,6-diphenylphenoxide); n-butyllithium; diisobutylaluminium hydride; In toluene; at -78 - 25 ℃; for 0.25h; Yields of byproduct given;

DOI:10.1021/jo960161e

Reference yield: 98.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) → isophorol (470-99-5)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 6h;

Reference yield: 90.0%

(3,5,5-trimethyl-cyclohex-2-enyloxymethyl)-benzene (207395-09-3) → isophorol (470-99-5)

Guidance literature:

With 18-crown-6 ether; tert-butylamine; tert-butyl alcohol; potassium; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1055/s-2002-33519

upstream raw materials:

3,5,5-Trimethylcyclohex-2-en-1-one

aluminum isopropoxide

Phenyl vinyl ketone

(3,5,5-trimethyl-cyclohex-2-enyloxymethyl)-benzene

Downstream raw materials:

1,5,5-trimethylcyclohexa-1,3-diene

4-nitro-benzoic acid-(3,5,5-trimethyl-cyclohex-2-enyl ester)

5,5-dimethyl-3-methylene-cyclohexene

3,5,5-trimethylcyclohexa-1,3-diene