7-Oxooctansure

7-Oxooctanoic acid

HCID 26464CAS 14112-98-2

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Grundinformationen

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 Å²
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

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 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 · 1 Eintrag

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.