Octacosansure

Octacosanoic acid

HCID 10470CAS 506-48-9

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
Summenformel: C28H56O2
Durchschnittliche Molmasse: 424,7 g/mol
Monoisotopische Masse: 424,42803102

Namen und Bezeichner

Bevorzugter Name: Octacosanoic acid
IUPAC: octacosanoic acid
Lokaler Name: Octacosansure
Englischer Name: OCTACOSANOIC ACID
Summenformel: C28H56O2
Molmasse: 424.74

Namen und Synonyme

OCTACOSANOIC ACID506-48-9Montanic acidn-octacosanoic acid4BKL1A0KJYNSC-407311DTXSID2075051CHEBI:31001RefChem:167558DTXCID7040863208-041-8octacosoic acid

Weitere Namen anzeigen

HW-SWLicowax SNsc407311Licowax SFLmontanicaciOctacosansureOctacosanoic aCARBOXYLIC ACID C28

MFCD00002812n-octacosanoateFA 28:0octacosanoicacidC28:0UNII-4BKL1A0KJYoctacosoateOctacosansaeure

Datenbank-Bezeichner

CAS: 506-48-9
PubChem CID: 10470
DTXSID: DTXSID2075051
ChEMBL: CHEMBL2261064
ChEBI: CHEBI:31001
UNII: 4BKL1A0KJY
EC Number: 208-041-8
Nikkaji: J11.820F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 12,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 26
Schwere Atome: 30
Formalladung: 0
Komplexität: 327

Experimentelle und physikochemische Eigenschaften

Melting Point90.9 °C

Physical Description · 2 Einträge

White flakes; [Sigma-Aldrich MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 91 · 91-93 °C(lit.)
Siedepunkt: 466.99 °C · 466.99°C (rough estimate)
Dichte: 0.8887 · 0.8887 (rough estimate)
Brechungsindex: 1.4772 · 1.4772 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: 50 mg/mL, · chloroform: soluble50mg/mL, clear, colorless
Aggregatzustand: Liquid
pka: 4.78 · 4.78±0.10(Predicted)
Farbe: White to Almost white
BRN: 1801616 · 1801616
InChI: InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
InChIKey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
CAS Datenbank: 506 · 506-48-9(CAS DataBase Reference)
EPA chemische Informationen: Octacosanoic acid (506-48-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.