Phellandral

Base Information

• Chemical Name: Phellandral
• CAS No.: 21391-98-0
• Molecular Formula: C10H16 O
• Molecular Weight: 152.236
• European Community (EC) Number: 244-355-1
• UNII: O55U5SW7ZR
• DSSTox Substance ID: DTXSID50871323
• Nikkaji Number: J16.788F
• Wikidata: Q27285352
• Metabolomics Workbench ID: 46984
• Mol file: 21391-98-0.mol

Synonyms:Phellandral;21391-98-0;p-menth-1-en-7-al;(S)-Phellandral;4-propan-2-ylcyclohexene-1-carbaldehyde;4-Isopropylcyclohexenecarbaldehyde;O55U5SW7ZR;4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde;1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-;4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde;4-(1-METHYLETHYL)-1-CYCLOHEXENE-1-CARBOXALDEHYDE;UNII-O55U5SW7ZR;SCHEMBL220029;DTXSID50871323;CHEBI:167401;EINECS 244-355-1;4-Isopropyl-1-cyclohexene-1-carbaldehyde;EN300-2918380;4-PROPAN-2-YLCYCLOHEXENE-1-CARBOXALDEHYDE;Q27285352;Z1511742698

Chemical Property of Phellandral

Chemical Property:

• Vapor Pressure: 0.0975mmHg at 25°C
• Refractive Index: 1.4911 (estimate)
• Boiling Point: 223.2°Cat760mmHg
• Flash Point: 83.6°C
• PSA: 17.07000
• Density: 0.973g/cm³
• LogP: 2.56780
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 152.120115130
• Heavy Atom Count: 11
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1CCC(=CC1)C=O

Technology Process of Phellandral

There total 4 articles about Phellandral 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:

→ phellandral (21391-98-0)

Guidance literature:

With phosphorus pentachloride; Behandlung des in Benzol geloesten Reaktionsprodukts mit CrCl₂ in aether. HCl und Behandlung der erhaltenen Schiffschen Base mit wss. Oxalsaeure;

DOI:10.1021/ja01180a005

Reference yield:

→ phellandral (21391-98-0)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether; anschl. mit wss. H₂SO₄;

Reference yield:

menth-2-ene-1,7-diol (97857-20-0) → phellandral (21391-98-0)

Guidance literature:

With sulfuric acid; levorotatory form;

upstream raw materials:

menth-2-ene-1,7-diol

Downstream raw materials:

p-menth-1-en-7-al oxime

p-menth-1-en-7-al semicarbazone

4-isopropylcyclohexane-1-carbaldehyde

(+/-)-p-menth-1-en-7-al-(2,4-dinitro-phenylhydrazone)