alpha-PHELLANDRENE

Base Information

• Chemical Name: alpha-PHELLANDRENE
• CAS No.: 99-83-2
• Deprecated CAS: 1330-17-2,13811-01-3,13811-01-3
• Molecular Formula: C10H16
• Molecular Weight: 136.237
• Hs Code.: 3301 90 10
• European Community (EC) Number: 215-532-0,202-792-5
• NSC Number: 1842
• UNII: 49JV13XE39
• DSSTox Substance ID: DTXSID4047593
• Nikkaji Number: J55.716A
• Wikidata: Q19606345
• Metabolomics Workbench ID: 78515
• ChEMBL ID: CHEMBL3188459
• Mol file: 99-83-2.mol

Synonyms:5-isopropyl-2-methyl-1,3-cyclohexadiene;alpha phellandrene;alpha phellandrene, (+-)-isomer;alpha phellandrene, (R)-isomer;alpha phellandrene, (S+)-isomer;alpha-phellandrene;p-mentha-1,5-diene

Chemical Property of alpha-PHELLANDRENE

Chemical Property:

• Vapor Pressure: 1.86mmHg at 25°C
• Melting Point: <25 °C
• Refractive Index: n20/D 1.474(lit.)
• Boiling Point: 171.499 °C at 760 mmHg
• Flash Point: 43.658 °C
• PSA: 0.00000
• Density: 0.835 g/cm³
• LogP: 3.16480
• Storage Temp.: Store below +30°C.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 136.125200510
• Heavy Atom Count: 10
• Complexity: 161

Purity/Quality:

99%, ^*data from raw suppliers

α-Phellandrene(TechnicalGrade) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,F
• Statements: 10-22-36/37/38-43
• Safety Statements: 16-26-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Plant Oils and Extracts
• Canonical SMILES: CC1=CCC(C=C1)C(C)C
• Uses: α-Phellandrene is an essential oil component, found to have bactericidal activity.

Technology Process of alpha-PHELLANDRENE

There total 41 articles about alpha-PHELLANDRENE 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: 40.0%

D-limonene (5989-27-5,555-08-8,8022-90-0,9003-73-0,95327-98-3) → p-mentha-1,5-diene (99-83-2) + p-menth-1-ene (61585-35-1,5502-88-5,34363-01-4) + Terpinolene (586-62-9,69073-38-7) + 1-methyl-4-isopropyl-1,3-cyclohexadiene (99-86-5) + 4-methylisopropylbenzene (99-87-6) + 4-isopropenyl-1-methylcyclohexane (6252-33-1) + crithmene (99-85-4)

Guidance literature:

With dodecane; at 260 ℃; for 2h; under 11251.1 Torr; Pressure; Autoclave; Inert atmosphere;

DOI:10.1039/c6ra17159a

Reference yield:

geranyl diphosphate (763-10-0) → p-mentha-1,5-diene (99-83-2) + 7-methyl-3-methene-1,6-octadiene (123-35-3) + (Z)-ocimene (3338-55-4,1856-63-9) + trans ocimene (3779-61-1,1856-63-9) + Terpinolene (586-62-9,69073-38-7) + limonene. (138-86-3,555-08-8,8022-90-0,9003-73-0,95327-98-3)

Guidance literature:

With recombinant (+)-cadinene synthase from Gossypium arboreum; magnesium chloride; D,L-dithiothreitol; In pentane; at 25 ℃; for 24h; pH=7.5; HEPES buffer; Enzymatic reaction;

DOI:10.1021/ja211820p

Reference yield:

1-methyl-4-isopropyl-1,3-cyclohexadiene (99-86-5) → p-mentha-1,5-diene (99-83-2) + Terpinolene (586-62-9,69073-38-7) + 3,8-p-Menthadien (586-67-4) + crithmene (99-85-4) + (+/-)-2,4-p-menthadiene (586-68-5) + isoterpinolene (586-63-0)

Guidance literature:

With aluminum oxide; at 250 ℃; Product distribution; gas phase isomerization;

DOI:10.1007/BF00574247

upstream raw materials:

methyl magnesium iodide

cryptone

piperitone

Beta-pinene

Downstream raw materials:

(S)-10-Isopropyl-8-methyl-4-((S)-1-phenyl-ethyl)-2,4,6-triaza-tricyclo[5.2.2.0^2,6]undec-8-ene-3,5-dione

(R)-10-Isopropyl-8-methyl-4-((S)-1-phenyl-ethyl)-2,4,6-triaza-tricyclo[5.2.2.0^2,6]undec-8-ene-3,5-dione

[ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂

Ag⁽¹⁺⁾*C₁₀H₁₆={Ag(C₁₀H₁₆)}⁽¹⁺⁾

Refernces

• 1、 Keskiv?li,Parviainen,Lagerblom,Repo. "Transition metal triflate catalyzed conversion of alcohols, ethers and esters to olefins". . p. 15111 - 15118. Retrieved 2018/05/04.
• 2、 Cui, Huimei,Zhang, Jingjing,Luo, Zhicheng,Zhao, Chen. "Mechanisms into dehydroaromatization of bio-derived limonene to: P -cymene over Pd/HZSM-5 in the presence and absence of H2". . p. 66695 - 66704. Retrieved 2016/08/02.