Neopentyl glycol diacetate

Base Information

• Chemical Name: Neopentyl glycol diacetate
• CAS No.: 13431-57-7
• Molecular Formula: C9H16 O4
• Molecular Weight: 188.224
• Hs Code.: 2915390090
• European Community (EC) Number: 826-122-1
• NSC Number: 69071
• UNII: 78L90CO7ZF
• DSSTox Substance ID: DTXSID50158641
• Nikkaji Number: J103.799D
• Wikidata: Q27266674
• Mol file: 13431-57-7.mol

Synonyms:Neopentyl glycol diacetate;13431-57-7;(3-acetyloxy-2,2-dimethylpropyl) acetate;1,3-Propanediol, 2,2-dimethyl-, diacetate;UNII-78L90CO7ZF;2,2-dimethylpropane-1,3-diyl diacetate;3-(Acetyloxy)-2,2-dimethylpropyl acetate;78L90CO7ZF;1,3-Propanediol,2,2-dimethyl-, 1,3-diacetate;1,3-Propanediol, 2,2-dimethyl-, 1,3-diacetate;NSC-69071;AI3-05750;(3-ACETYLOXY-2,2-DIMETHYL-PROPYL) ACETATE;2,3-propanediol diacetate;1, 2,2-dimethyl-, diacetate;SCHEMBL14627793;DTXSID50158641;NSC69071;1,3-Diacetoxy-2,2-dimethylpropane;NSC 69071;2,2-Dimethyl-1,3-propanediol diacetate;3-(Acetyloxy)-2,2-dimethylpropyl acetate #;Q27266674

Chemical Property of Neopentyl glycol diacetate

Chemical Property:

• Vapor Pressure: 0.0468mmHg at 25°C
• Boiling Point: 236.7°C at 760 mmHg
• Flash Point: 108°C
• PSA: 52.60000
• Density: 1.022g/cm³
• LogP: 1.13880
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 188.10485899
• Heavy Atom Count: 13
• Complexity: 176

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC(C)(C)COC(=O)C

Technology Process of Neopentyl glycol diacetate

There total 3 articles about Neopentyl glycol diacetate 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:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + isobutyraldehyde (78-84-2) → 5,5-dimethyl-1,3-dioxane (872-98-0) + (3-acetoxy-2,2-dimethyl-propyl) acetate (13431-57-7)

Guidance literature:

With sulfuric acid; acetic acid;

Reference yield:

sulfuric acid (7664-93-9) + acetic acid (64-19-7,77671-22-8) + isobutyraldehyde (78-84-2) → 5,5-dimethyl-1,3-dioxane (872-98-0) + (3-acetoxy-2,2-dimethyl-propyl) acetate (13431-57-7)

Guidance literature:

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + sulfuric acid (7664-93-9) + acetic acid (64-19-7,77671-22-8) → 5,5-dimethyl-1,3-dioxane (872-98-0) + (3-acetoxy-2,2-dimethyl-propyl) acetate (13431-57-7)

Guidance literature:

das Paraformaldehyd reagiert;

upstream raw materials:

formaldehyd

isobutyraldehyde

sulfuric acid

acetic acid

Downstream raw materials:

1,3-dibromo-2,2-dimethyl-propane

acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester