7-Oxooctansure
7-Oxooctanoic acid
Grundinformationen
- CAS
14112-98-2- Standard-SMILES
CC(=O)CCCCCC(=O)O- InChIKey
OSAHCBHKCKPJGI-UHFFFAOYSA-N- Summenformel
- C8H14O3
- Durchschnittliche Molmasse
- 158,19 g/mol
- Monoisotopische Masse
- 158,09429431
Überblick
7-keto-n-caprylic acid is a medium-chain fatty acid.
Namen und Bezeichner
- Bevorzugter Name
- 7-Oxooctanoic acid
- IUPAC
- 7-oxooctanoic acid
- Lokaler Name
- 7-Oxooctansure
- Englischer Name
- 7-Oxooctanoic acid
- Summenformel
- C8H14O3
- Molmasse
- 158.2
Namen und Synonyme
7-OXOOCTANOIC ACID14112-98-27-Ketooctanoic acidDTXSID10161575RefChem:546623DTXCID0084066237-967-5Octanoic acid, 7-oxo-7-keto-n-caprylic acidMFCD000752717-OXOOCTANOICACID7-oxo-octanoic acid
Weitere Namen anzeigen
7-Ketocaprylic acid7-Oxooctanoic acid 98%
EINECS 237-967-57-Oxooctanoic acid #7-Oxooctanoic acid, 98%SCHEMBL561614CHEBI:180339GEO-02923LMFA01060021AKOS015894268
Datenbank-Bezeichner
- CAS
14112-98-2- PubChem CID
- 26464
- DTXSID
DTXSID10161575- ChEBI
CHEBI:180339- EC Number
- 237-967-5
- Nikkaji
- J206.103A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 140
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physikochemische Eigenschaften
- Schmelzpunkt
- 27 · 27-29 °C(lit.)
- Siedepunkt
- 160 · 160-162 °C4 mm Hg(lit.)
- Dichte
- 1.0543 · 1.0543 (rough estimate)
- Brechungsindex
- 1.431 · 1.4310 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.75 · 4.75±0.10(Predicted)
- InChI
- 1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
- InChIKey
- OSAHCBHKCKPJGI-UHFFFAOYSA-N
- SMILES
- CC(=O)CCCCCC(O)=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, 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 39 reports by companies from 2 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
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.
Zugehörige Reaktionen
6
Notizen zur Verbindung
Wird geladen…