10,12-Pentacosadiynoic acid

HCID 538433CAS 66990-32-7

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYSA-N
Summenformel: C25H42O2
Durchschnittliche Molmasse: 374,6 g/mol
Monoisotopische Masse: 374,31848058

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 10,12-Pentacosadiynoic acid
IUPAC: pentacosa-10,12-diynoic acid
Englischer Name: 10,12-PENTACOSADIYNOIC ACID
Summenformel: C25H42O2
Molmasse: 374.6

Namen und Synonyme

10,12-Pentacosadiynoic acid66990-32-7DTXSID20337082PCDA cpdRefChem:7738510, 12-pentacosadiynoic acidDTXCID10288170614-006-1pentacosa-10,12-diynoic acidMFCD00041684C25H42O210-12-Pentacosadiynoic acid

Weitere Namen anzeigen

SKL130DA 3261TIMTEC-BB SBB00910910,12-Pentacosadiynoicaci10,12-Pentacosadiynioic acid10,12-PentacosadiynoicAcid>10,12-PENTACOSADIYNOIC ACID, 98+%10,12-PENTACOSADIYNECARBOXYLIC ACID

AKOS001016092AS-59405D9205810,12-Pentacosadiynoic acid, >=97.0% (HPLC)10,12-PentacosadiynoicacidZ56760628AMY3274FT-0607183

Datenbank-Bezeichner

CAS: 66990-32-7
PubChem CID: 538433
DTXSID: DTXSID20337082
EC Number: 614-006-1
Nikkaji: J208.910F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 9,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 19
Schwere Atome: 27
Formalladung: 0
Komplexität: 466

Physikochemische Eigenschaften

Schmelzpunkt: 62 · 62-63°C
Siedepunkt: 522.5 · 522.5±33.0 °C(Predicted)
Dichte: 0.93 · 0.930±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Gray to Dark blue
Wasserlöslichkeit: Slightly soluble in water.
BRN: 4189973 · 4189973
InChI: 1S/C25H42O2/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/h2-12,17-24H2,1H3,(H,26,27)
InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(O)=O
CAS Datenbank: 66990 · 66990-32-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.1% (1 of 88) of reports.

Warning

H315 (98.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 88 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.