Dibutyl squarate
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Grundinformationen
- CAS
2892-62-8- Standard-SMILES
CCCCOc1c(OCCCC)c(=O)c1=O- InChIKey
XBRWELTXMQSEIN-UHFFFAOYSA-N- Summenformel
- C12H18O4
- Durchschnittliche Molmasse
- 226,27 g/mol
- Monoisotopische Masse
- 226,12050906
Überblick
Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It is functionally related to a squaric acid.
Namen und Bezeichner
- Bevorzugter Name
- Dibutyl squarate
- IUPAC
- 3,4-dibutoxycyclobut-3-ene-1,2-dione
- Englischer Name
- Dibutyl squarate
- Summenformel
- C12H18O4
- Molmasse
- 226.27
Namen und Synonyme
2892-62-8Dibutyl squarate3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Dibutoxy-3-cyclobutene-1,2-dioneSquaric acid dibutyl esterSADBESquaric acid dibutylester4RTO57VG65SQX770NSC-113489CHEBI:53612SQX-770
Weitere Namen anzeigen
di-n-butyl squarateTIMTEC-BB SBB007902SQUARIC ACID DI-N-BUTYL ESTERSquaric acid dibutyl ester,97%Di-n-butyl squarate~Squaric ac
DTXSID30183113RefChem:185167DTXCID40105604628-906-73-Cyclobutene-1,2-dione, 3,4-dibutoxy-3,4-di-n-Butoxy-3-cyclobutene-1,2-dioneMFCD000371501,2-dibutyl squarate
Datenbank-Bezeichner
- CAS
2892-62-8- PubChem CID
- 65108
- DTXSID
DTXSID30183113- ChEMBL
CHEMBL2435707- ChEBI
CHEBI:53612- UNII
- 4RTO57VG65
- EC Number
- 628-906-7
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 52,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 274
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Siedepunkt
- 139 °C0.5 · 139 °C0.5 mm Hg(lit.)
- Dichte
- 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.494(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to yellow
- Wasserlöslichkeit
- INSOLUBLE
- BRN
- 1968189 · 1968189
- InChI
- InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
- InChIKey
- XBRWELTXMQSEIN-UHFFFAOYSA-N
- SMILES
- C1(=O)C(OCCCC)=C(OCCCC)C1=O
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 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
- 29145090
- RTECS-Nr.
- GU1772066
- risk_code
- 36/37/38-42/43
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39-45
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Anwendungen
VerwendenSquaric acid and its derivatives (Dibutyl squarate) are used in synthesis of pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Ergänzende Hinweise
DefinitionChEBI: A cyclic ketone and diether that is a dibutyl ether derivative of squaric acid.
Zugehörige Reaktionen
18
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