Peracitol

Base Information

• Chemical Name: Peracitol
• CAS No.: 527-06-0
• Molecular Formula: C7H16 O7
• Molecular Weight: 212.2
• Hs Code.: 2905499000
• European Community (EC) Number: 208-406-1
• NSC Number: 111937,224284,1976,1665
• DSSTox Substance ID: DTXSID50871742
• Nikkaji Number: J1.453.991C
• Wikidata: Q104193958
• ChEMBL ID: CHEMBL1597273
• Mol file: 527-06-0.mol

Synonyms:D-glycero-D-galacto-heptitol;L-glycero-D-manno-heptitol;L-glycero-D-mannoheptitol;perseitol;perseitol, (L-galacto)-isomer;perseitol,. (L-glycero-D-galacto)-isomer

Chemical Property of Peracitol

Chemical Property:

• Vapor Pressure: 3.03E-18mmHg at 25°C
• Melting Point: 188°C
• Refractive Index: 1.4455 (estimate)
• Boiling Point: 625.1°Cat760mmHg
• PKA: 13.13±0.20(Predicted)
• Flash Point: 319°C
• PSA: 141.61000
• Density: 1.651g/cm³
• LogP: -4.22450
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: 64.60g/L(18 oC)
• XLogP3: -3.7
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 212.08960285
• Heavy Atom Count: 14
• Complexity: 137

Purity/Quality:

98%, ^*data from raw suppliers

Perseitol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(C(C(C(CO)O)O)O)O)O)O

Technology Process of Peracitol

There total 21 articles about Peracitol 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: 87.0%

D-glycero-D-galacto-heptono-1,4-lactone (15397-08-7) → perseitol (527-06-0)

Guidance literature:

With sodium tetrahydroborate; Amberlite IR-120-H⁽¹⁺⁾; In water; at 0 ℃; pH=3 - 9;

DOI:10.1021/jo0101297

Reference yield:

(6AR,6DR)-6A,6D-di-C-cyano-β-cyclodextrin → D-sorbitol (50-70-4) + D-glycero-D-gluco-heptitol (488-38-0,527-06-0,608-61-7,1068-96-8,1068-99-1,1069-00-7,1186-95-4,1186-96-5,2204-11-7,3343-95-1,6893-83-0,30635-52-0,30636-42-1,30636-43-2,60046-24-4,61091-63-2,61091-66-5,68108-40-7,68108-41-8,68108-42-9,84924-59-4)

Guidance literature:

(6^AR,6^DR)-6^A,6^D-di-C-cyano-β-cyclodextrin; With Amberlite IR-120 (H+); In water; at 100 ℃; for 48h;

With sodium tetrahydroborate; In water; at 20 ℃; for 0.5h;

With Amberlite IR-120 (H+); In water;

DOI:10.1021/jo050861w

Reference yield:

→ L-glycero-D-galacto-heptitol (488-38-0,527-06-0,608-61-7,1068-96-8,1068-99-1,1069-00-7,1186-95-4,1186-96-5,2204-11-7,3343-95-1,6893-83-0,30635-52-0,30636-42-1,30636-43-2,60046-24-4,61091-63-2,61091-66-5,68108-40-7,68108-41-8,68108-42-9,84924-59-4) + perseitol (527-06-0)

Guidance literature:

With water; nickel; at 100 ℃; under 122830 Torr; Hydrogenation;

upstream raw materials:

D-mannoheptulose

1,2:3,4-di-O-isopropylidene-D/L-glycero-α-D-galacto-1,5-pyranose

(1R,2S)-1-((3aR,4S,6R,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-propane-1,2,3-triol

D-glycero-D-galacto-heptono-1,4-lactone

Downstream raw materials:

1-methylcyclohex-1-ene

formaldehyd

formic acid

D-glycero-D-gluco-heptitol hepta acetate