Docosanedioic acid

HCID 244872CAS 505-56-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
Summenformel: C22H42O4
Durchschnittliche Molmasse: 370,6 g/mol
Monoisotopische Masse: 370,30830982

Überblick

Docosanedioic acid is an alpha,-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.

Namen und Bezeichner

Bevorzugter Name: Docosanedioic acid
IUPAC: docosanedioic acid
Englischer Name: Behenic acid
Summenformel: C22H42O4
Molmasse: 370.57

Namen und Synonyme

Docosanedioic acid505-56-6Phellogenic acidFR7J081T20Docosan-1,22-dioic acidNSC-56159UNII-FR7J081T20CHEBI:76319DTXSID20198519NSC 56159FelogenatePhellogenate

Weitere Namen anzeigen

N-DOCOSANOIC ACIDDICARBOXYLIC ACID C22C22Cork protoacidC22:0 FATTY ACIDDocosandioic acidCARBOXYLIC ACID C2222-DOCOSANEDIOIC ACID

1,22-DocosanedioateRefChem:1353611,20-Icosanedicarboxylate1,20-EicosanedicarboxylateDTXCID30121010624-095-9DGXRZJSPDXZJFG-UHFFFAOYSA-NFelogenic acid

Datenbank-Bezeichner

CAS: 505-56-6
PubChem CID: 244872
DTXSID: DTXSID20198519
ChEBI: CHEBI:76319
UNII: FR7J081T20
EC Number: 624-095-9
Nikkaji: J11.802H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,6
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 21
Schwere Atome: 26
Formalladung: 0
Komplexität: 296

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-80 °C(lit.)
Siedepunkt: 306 °C · 306 °C (60 mmHg)
Dichte: 0.9733 · 0.9733 (rough estimate)
Brechungsindex: 1.4433 · 1.4433 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: solid
pka: 4.48 · 4.48±0.10(Predicted)
Farbe: White
BRN: 1801600 · 1801600
InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
CAS Datenbank: 505 · 505-56-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2917198090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenDocosanedioic Acid is a Suberin fatty acid.

Anbieter50 Anbieter

宁波合契生物科技有限公司15000428501;13958383020 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海策嵘生物科技有限公司[email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. Docosanedioic Acid is a Suberin fatty acid.