Monodeuteropropyl alcohol

Base Information

• Chemical Name: Monodeuteropropyl alcohol
• CAS No.: 4712-36-1
• Molecular Formula: C3H7DO
• Molecular Weight: 61.088
• European Community (EC) Number: 694-077-3
• Nikkaji Number: J208.865G
• Mol file: 4712-36-1.mol

Synonyms:4712-36-1;Monodeuteropropyl alcohol;1-Propanol-D1;1-deuteriooxypropane;n-Propyl Alcohol-OD;propan-1-ol-d1;1-Propanol-d1 ( OD );Propanol-OD, 99 atom % D;MFCD00059006;D99167

Chemical Property of Monodeuteropropyl alcohol

Chemical Property:

• Appearance/Colour: Colorless liquid with special alcohol odor
• Boiling Point: 97.2oC
• Flash Point: 25oCoC
• PSA: 20.23000
• Density: 0.817 g/mL at 25 °C
• LogP: 0.38870
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 61.063791620
• Heavy Atom Count: 4
• Complexity: 7.2

Purity/Quality:

99% ^*data from raw suppliers

1-PROPAN(OL-D) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-41-67
• Safety Statements: 7-16-24-26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCO
• Isomeric SMILES: [2H]OCCC
• Uses: n-Propyl Alcohol-OD (CAS# 4712-36-1) is a useful isotopically labeled research compound.

Technology Process of Monodeuteropropyl alcohol

There total 5 articles about Monodeuteropropyl alcohol 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%

propyloxy(diphenyl)-λ6-sulfanenitrile (143885-02-3) → O-Deutero-n-propanol (4712-36-1) + S,S-diphenylsulphoximine (22731-83-5)

Guidance literature:

With [D₃]acetonitrile; water-d2; In phosphate buffer; at 20 ℃; for 1h; pH=6.1; Further Variations:; pH-values; Reagents; Solvents; Temperatures; Kinetics; Thermodynamic data; Product distribution;

DOI:10.1246/bcsj.73.957

Reference yield:

d(4)-methanol (811-98-3) + pyruvate allyl ester (18854-20-1) → propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + ethane (74-84-0) + O-Deutero-n-propanol (4712-36-1) + n-propyl pyruvate (20279-43-0) + C7H10(2)H4O4

Guidance literature:

With hydrogen; 0.97 wt.% Rh/TiO₂;

DOI:10.1002/cphc.202100156

Reference yield:

d(4)-methanol (811-98-3) + pyruvate allyl ester (18854-20-1) → propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + ethane (74-84-0) + O-Deutero-n-propanol (4712-36-1) + n-propyl pyruvate (20279-43-0) + C6H10(2)H2O4

Guidance literature:

With hydrogen; 0.97 wt.% Rh/TiO₂;

DOI:10.1002/cphc.202100156

upstream raw materials:

O-Deutero-allylalkohol

dideuterodipropoxymethane

propyloxy(diphenyl)-λ⁶-sulfanenitrile

d⁽⁴⁾-methanol

Downstream raw materials:

propyloxyl

Refernces

• 1、 Yoshimura, Toshiaki,Dong, Tiaoling,Fujii, Takayoshi,Ohkubo, Masanori,Sakuta, Mikiko,Wakai, Youko,Ono, Shin,Morita, Hiroyuki,Shimasaki, Choichiro. "Study of the mechanism for the hydrolysis of alkoxy(aryl)(phenyl)-λ6- sulfanenitriles, ArPhS(OR)(?N)". . p. 957 - 965. Retrieved 2007/10/03.
• 2、 Kuramshin, E. M.,Sadaeva, R. Kh.,Gumerova, V. K.,Zlot-skii, S. S.,Rakhmankulov, D. L.. "KINETIC ISOTOPE EFFECT IN THE OXIDATION OF CYCLIC AND LINEAR ACETALS WITH OZONE AND MOLECULAR OXYGEN". . p. 136 - 139. Retrieved 2007/10/02.