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2,2,2',2'-Tetrakis(hydroxymethyl)-3,3'-oxydipropan-1-ol

Dipentaerythritol

HCID 31352
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Grundinformationen

CAS
126-58-9
Standard-SMILES
OCC(CO)(CO)COCC(CO)(CO)CO
InChIKey
TXBCBTDQIULDIA-UHFFFAOYSA-N
Summenformel
C10H22O7
Durchschnittliche Molmasse
254,28 g/mol
Monoisotopische Masse
254,13655304

Namen und Bezeichner

Bevorzugter Name
Dipentaerythritol
IUPAC
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
Lokaler Name
2,2,2',2'-Tetrakis(hydroxymethyl)-3,3'-oxydipropan-1-ol
Englischer Name
Dipentaerythritol
Summenformel
C10H22O7
Molmasse
254.28

Namen und Synonyme

DIPENTAERYTHRITOL126-58-9DipentekBis(pentaerythritol)1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-NSC 65881DTXSID3027039HSDB 5610EINECS 204-794-12,2,2',2'-Tetrakis(hydroxymethyl)-3,3'-oxydipropan-1-olNSC-658816699UJQ478
Weitere Namen anzeigen
DipentaerythritoltechD-PED-PE300DipentaerythritDipentaerythitolBis[petaerythritol]Hercules Tech Di-PE
DTXCID207039DIPENTAERYTHRITOL [HSDB]EC 204-794-11,3-Propanediol, 2,2'-(oxybis(methylene))bis(2-(hydroxymethyl)-Dipentaerythritol (8CI)RefChem:5887821,3Propanediol, 2,2'(oxybis(methylene))bis(2(hydroxymethyl)2,2'-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol)

Datenbank-Bezeichner

CAS
126-58-9
PubChem CID
31352
DTXSID
DTXSID3027039
ChEMBL
CHEMBL3185131
UNII
6699UJQ478
EC Number
204-794-1
Nikkaji
J103.299B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-3,8
Polarare Oberfläche (TPSA)
131 Ų
H-Brücken-Donoren
6
H-Brücken-Akzeptoren
7
Frei drehbare Bindungen
10
Schwere Atome
17
Formalladung
0
Komplexität
153

Experimentelle und physikochemische Eigenschaften

Polymers · 4 Einträge

Other Classes -> Alcohols and Polyols, Other

Plastics -> Other functions -> Other stabiliser

Plastics -> Heat stabilisers

Plastics -> N.a.

Density · 2 Einträge

1.33 @ 25 °C/4 °C

1.33 @25 °C

Color/Form · 2 Einträge

OFF-WHITE, FREEFLOWING POWDER

White crystalline compound

Solubility · 2 Einträge

Solubility at 25 °C in: methanol 0.25 g/100 g; ethanol 0.07 g/100 g; acetone < 0.1 g 100 g; benzene < 0.1 g/100 g.

Solubility in water 0.30 g/100 g

Melting Point212-220 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 2 Einträge

Other Solid; Dry Powder; CBI; Large Crystals

Off-white or white solid; [HSDB] White powder; [MSDSonline]

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

This chemical does not meet GHS hazard criteria for 99.7% (576 of 578) of all reports.

Not Classified

Aggregated GHS information provided per 578 reports by companies from 2 notifications to the ECHA C&L Inventory.

Not Classified

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-

1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 26-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14461

1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-: Environment tier I assessment
Hazards SummaryConsidered to be nontoxic; [HSDB] May cause irritation; [MSDSonline]
Hazard Classes and CategoriesNot Classified

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

Chemie und Industrie

Verwendung und Herstellung

Uses · 3 Einträge

Used in paints and coatings; [Hawley] Used to make polyesters used as paint vehicles; as fatty acid esters used as lubricants; as raw material for plastics and PVC stabilizers; in cosmetics/hygiene products including hair rinses and nail lacquers; for steel coatings; in putties and paint resins; and as a softening agent in detergents; [eChemPortal: SIDSUNEP]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

IN PAINTS & COATINGS

U.S. Production2023: 4,000,000 - <5,500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesFiller
Methods of ManufacturingDipentaerythritol is obtained as a byproduct in the manufacture of pentaerythritol; it is separated by fractional distillation.
Formulations/PreparationsDIPENTEK: TRADEMARK FOR DIPENTAERYTHRITOL, TECHNICAL.
Use Classification · 3 Einträge

Plastics -> Heat stabilisers

Plastics -> Other functions -> Other stabiliser

Plastics -> Polymer Type -> N.a.

General Manufacturing Information · 6 Einträge

Mining (except Oil and Gas) and support activities

1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-: ACTIVE

OCCURS IN TECHNICAL PENTAERYTHRITOL. ... THE MOLECULE CONTAINS SIX PRIMARY HYDROXYL GROUPS, ALL ESTERIFIABLE.

CONDENSATION PRODUCTS OF DIPENTAERYTHRITOL WERE TREATED WITH DIOXIRANE CMPD TO GIVE DENATURED POLYESTERS. THE DENATURED POLYESTERS, TOGETHER WITH NITROCELLULOSE WERE DISSOLVED IN ORG SOLVENTS TO PRODUCE NAIL LACQUERS.

MONOBASIC OR DIBASIC ACID DIPENTAERYTHRITOL ESTERS ADDED TO COSMETIC BASES CONTAINING FATTY ACIDS IMPROVE THE PROPERTIES OF THESE BASES WITH RESPECT TO THE CHEMICAL STABILITY & ADHESION TO SKIN.

Zugehörige Reaktionen

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Collision Cross Section
154.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3027039]
Other Experimental Properties · 2 Einträge

Nonhygroscopic crystalline; heat of combustion 7737 kg/mol.

Nonhygroscopic

Physikochemische Eigenschaften

Schmelzpunkt
215 · 215-218 °C (lit.)
Siedepunkt
356 °C · 356°C
Dichte
1.36 g/cm3 · 1.36 g/cm3 (20℃)
Dampfdruck
0.00001 hPa · <0.00001 hPa (20 °C)
Brechungsindex
1.4455 · 1.4455 (estimate)
storage temp.
30 °C · Store below +30°C.
Löslichkeit
2.4 g/l · 2.4g/l
pka
13.38 · 13.38±0.10(Predicted)
Aggregatzustand
Crystalline Powder
Farbe
White
PH
5 · 5 (2g/l, H2O, 20℃)
Wasserlöslichkeit
0.29 g/100 · 0.29 g/100 mL (20 ºC)
InChI
1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2
InChIKey
TXBCBTDQIULDIA-UHFFFAOYSA-N
SMILES
O(CC(CO)(CO)CO)CC(CO)(CO)CO
LogP
1.8 at · 1.8 at 23℃
CAS Datenbank
126 · 126-58-9(CAS DataBase Reference)
NIST chemische Informationen
1 · 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-(126-58-9)
EPA chemische Informationen
Dipentaerythritol (126-58-9)

30 [mg/m3]

330 [mg/m3]

2000 [mg/m3]

Toxikologische Informationen

Human Toxicity ExcerptsDipentaerythritol is considered a nontoxic chemical.

Sicherheitsdaten

wgk
1
tsca
TSCA listed
hs_code
29094919
Toxizität
LD50 orally in Rabbit: > 2000 mg/kg
safety_code
24/25
Speicherklasse
13 - Non Combustible Solids
Giftige Stoffe Daten
126-58-9(Hazardous Substances Data)
Selbstentzündungstemperatur
370 °C

DIPENTAERYTHRITOL ESTERS ARE USED IN HAIR RINSES.

Anwendungen · 3 Einträge

BeschreibungDas Bis-[4-(N,N-dimethylamino)-phenyl]-methan bildet schwach gelbe, in Wasser unlösliche Kristalle. Es wird als Reagens auf Blei(IV)-oxid verwendet, mit dem es eine intensiv blaue Verbindung bildet. Das Reagens dient besonders in der qualitativen Analyse

BeschreibungDipentaerythritol, also known as 2,2-[oxybis(methylene)- bis[2-hydroxymethyl]-1,3-propanediol, is a byproduct of pentaerythritol production. Because of its low solubility in water (0.22 g/ 100 g H2O at 20 ℃ and 10.0 g/100 g H2O at 100 ℃) it can be separated from pentaerythritol by fractional crystallization. The yield can be increased by changing the ratio of formaldehyde/ acetaldehyde towards stoichiometric. Adding pentaerythritol before starting the reaction also increases the yield. An effective method is to use acrolein instead of acetaldehyde. Dipentaerythritol can be produced intentionally from pentaerythritol by acid catalysis. Dipentaerythritol is purified as a coproduct by many pentaerythritol producers.

Verwenden2,2''-(Oxybis(methylene))bis(2-(hydroxymethyl)-propane-1,3-diol) is used in preparation of new type of explosion-proof and flame-retardant tape material for cables.

Darstellung · 1 Eintrag

synthetischeDipentaerythritol is obtained as a byproduct in the manufacture of pentaerythritol; it is separated by fractional distillation. Dipentaerythritol (DPE) has been prepared from a slurry of Pentaerythritol (PE) in sulfolane catalyzed by a low amount of sulfuric acid and was isolated with 16% yield (72% GPC purity) and 57% isolated selectivity.synthesis of dipentaerythritol from pentaerythritol under acidic conditions

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

PentaerythritolFormaldehydAmeisensureAcetaldehyd

Nachgelagerte Produkte

2,2-Bis[[(mercaptoacetyl)oxy]methyl]-1,3-propandiylbis(mercaptoacetat)