2-Hydroxypropan-1,3-diyldistearat

Glyceryl 1,3-distearate

HCID 101269CAS 1323-83-7

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIKey: IZHVBANLECCAGF-UHFFFAOYSA-N
Summenformel: C39H76O5
Durchschnittliche Molmasse: 625 g/mol
Monoisotopische Masse: 624,56927553

Überblick

glyceryl 1,3-distearate has been reported in Streptomyces and Sciadopitys verticillata with data available.

Namen und Bezeichner

Bevorzugter Name: Glyceryl 1,3-distearate
IUPAC: (2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
Lokaler Name: 2-Hydroxypropan-1,3-diyldistearat
Englischer Name: 1,3-DISTEARIN
Summenformel: C39H76O5
Molmasse: 625.02

Namen und Synonyme

Glyceryl 1,3-distearate504-40-51,3-Distearin1,3-Distearoylglycerol1,3-DioctadecanoylglycerolGlycerol 1,3-Distearate(2-hydroxy-3-octadecanoyloxypropyl) octadecanoateOctadecanoic acid, 2-hydroxy-1,3-propanediyl esterUNII-733QK35BCIEINECS 207-992-6NSC-404229DTXSID60892302

Weitere Namen anzeigen

1,3-glyceryl stearateNSC 4042291,3-distearin(c18:0)DISTEARIN 1-3 ISOMER1,3-DISTEAROYL-GLYCEROL1,3-Distearate-Glycerol

OCTADECANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER1,3-distearoylglyceridesRefChem:143791DTXCID2030221207-992-6IZHVBANLECCAGF-UHFFFAOYSA-N1,3-DistearoylglycerinGlycerin 1,3-distearate

Datenbank-Bezeichner

CAS: 1323-83-7、504-40-5
PubChem CID: 101269
DTXSID: DTXSID60892302
ChEMBL: CHEMBL3989749
UNII: 733QK35BCI
EC Number: 207-992-6
Nikkaji: J6.217K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 16,2
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 38
Schwere Atome: 44
Formalladung: 0
Komplexität: 543

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 78.5 · 78.5-79 °C(Solv: ethyl ether (60-29-7))
Siedepunkt: 669.6 · 669.6±22.0 °C(Predicted)
Dichte: 0.923 · 0.923±0.06 g/cm3(Predicted)
storage temp.: 20 °C · −20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 12.63 · 12.63±0.20(Predicted)
Farbe: White to Off-White
Biologische Quelle: synthetic (organic)
BRN: 1810306 · 1810306
InChI: 1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
InChIKey: IZHVBANLECCAGF-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Octadecanoic acid, 2-hydroxy-1,3-propanediyl ester

Octadecanoic acid, 2-hydroxy-1,3-propanediyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - Octadecanoic acid, 2-hydroxy-1,3-propanediyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified