trans-1-Decalone

Base Information

• Chemical Name: trans-1-Decalone
• CAS No.: 21370-71-8
• Molecular Formula: C10H16 O
• Molecular Weight: 152.236
• European Community (EC) Number: 244-352-5
• UNII: 22P3A7D875
• DSSTox Substance ID: DTXSID301030742
• Nikkaji Number: J353.702A
• Mol file: 21370-71-8.mol

Synonyms:trans-1-Decalone;21370-71-8;trans-Bicyclo(4.4.0)decan-1-one;(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;22P3A7D875;trans-Decahydro-1-naphthalenone;starbld0016699;trans-1-Decalone, 98%;SCHEMBL895510;UNII-22P3A7D875;(4aalpha,8abeta)-Decalin-1-one;DTXSID301030742;EINECS 244-352-5;AKOS024348816;J-014015;REL-(4AR,8AS)-OCTAHYDRO-1(2H)-NAPHTHALENONE;1(2H)-NAPHTHALENONE, OCTAHYDRO-, (4AR,8AS)-REL-

Chemical Property of trans-1-Decalone

Chemical Property:

• Vapor Pressure: 0.0302mmHg at 25°C
• Melting Point: 30-32 °C(lit.)
• Refractive Index: 1.4849 (estimate)
• Boiling Point: 73 °C1 mm Hg(lit.)
• Flash Point: 90.3°C
• PSA: 17.07000
• Density: 0.982g/cm³
• LogP: 2.54580
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 152.120115130
• Heavy Atom Count: 11
• Complexity: 162

Purity/Quality:

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

trans-1-Decalone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2C(C1)CCCC2=O
• Isomeric SMILES: C1CC[C@H]2[C@H](C1)CCCC2=O
• Uses: trans-1-Decalone is a chemical compound that has antimicrobial and antioxidant activity of essential oils isolated from Citrus aurantium. The product has been used to study its proton resonance spectra using NMR.

Technology Process of trans-1-Decalone

There total 95 articles about trans-1-Decalone 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: 97.0%

(4aα,5α,8aβ)-5-bromooctahydronaphthalen-1(2H)-one → trans-1-decalone (21370-71-8)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 48h; Heating;

Reference yield: 91.0%

(1RS,4aRS,8aSR)-decahydronaphthalen-1-ol (2529-03-5,207127-50-2,691892-12-3) → trans-1-decalone (21370-71-8)

Guidance literature:

With 1,1'-(phenyl-l3-iodanediyl)bis(pyridinium)trifluoromethanesulfonate; In chloroform-d1; at 60 ℃; chemoselective reaction; Inert atmosphere; Molecular sieve;

DOI:10.1021/acs.orglett.9b02018

Reference yield: 85.0%

all-cis-bicyclo<4.4.0>decan-2-ol (14759-74-1,207127-50-2,691892-12-3) → trans-1-decalone (21370-71-8)

Guidance literature:

With jones' reagent; In acetone; at 0 ℃; for 0.5h;

DOI:10.1002/hlca.19810640705

upstream raw materials:

α-naphthol

5,6,7,8-Tetrahydronaphthalen-1-ol

1-decalone

trans-Decalin

Downstream raw materials:

4-(2-oxo-cyclohexyl)-butyric acid

(1RS,4aRS,8aSR)-decahydronaphthalen-1-ol

trans,trans-decahydro-1-naphthol

3-(2-carboxy-cyclohexyl)-propionic acid

Refernces

• 1、 Zimmerman,Mais. "-". . p. 3644,3650. Retrieved 1959.
• 2、 Walters, Jennifer C.,Tierno, Anthony F.,Dubin, Aimee H.,Wengryniuk, Sarah E.. "(Poly)cationic λ3-Iodane-Mediated Oxidative Ring Expansion of Secondary Alcohols". supporting information. p. 1460 - 1464. Retrieved 2018/04/06.
• 3、 Al-Hunaiti, Afnan,R?is?nen, Minn?,Repo, Timo. "From DNA to catalysis: A thymine-acetate ligated non-heme iron(III) catalyst for oxidative activation of aliphatic C-H bonds". . p. 2043 - 2046. Retrieved 2016/02/05.