2-Oxooctansure

2-Oxooctanoic acid

HCID 67600

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Grundinformationen

CAS: 328-51-8
Standard-SMILES: CCCCCCC(=O)C(=O)O
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
Summenformel: C8H14O3
Durchschnittliche Molmasse: 158,19 g/mol
Monoisotopische Masse: 158,09429431

Überblick

2-oxooctanoic acid is a 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has a role as a surfactant. It is functionally related to an octanoic acid. It is a conjugate acid of a 2-oxooctanoate.

Namen und Bezeichner

Bevorzugter Name: 2-Oxooctanoic acid
IUPAC: 2-oxooctanoic acid
Lokaler Name: 2-Oxooctansure
Englischer Name: 2-Oxooctanoic acid
Summenformel: C8H14O3
Molmasse: 158.2

Namen und Synonyme

2-Oxooctanoic acid328-51-8alpha-Ketooctanoic acid2-keto-n-caprylic acidOctanoic acid, 2-oxo-2-Oxocaprylic acidalpha-KETOCAPRYLIC ACID.alpha.-Ketocaprylic acid8C9DFX8ABBNSC-950EINECS 206-331-92-OXO-N-OCTANOIC ACID

Weitere Namen anzeigen

2-OXOOCTANIC ACIDα-ketooctanoic acidA-ketooctanoic acidRARECHEM AL BO 10782-Ketocaprylic acid2-Oxooctanoic acid >=99.0% (T)

.ALPHA.-OXOOCTANOIC ACIDCHEBI:173668DTXSID90186468NSC 950RefChem:88940ALPHA-OXOOCTANOIC ACIDDTXCID00108959206-331-9

Datenbank-Bezeichner

CAS: 328-51-8
PubChem CID: 67600
DTXSID: DTXSID90186468
ChEBI: CHEBI:173668
UNII: 8C9DFX8ABB
EC Number: 206-331-9
Nikkaji: J193.749I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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]

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 33 · 33-36 °C
Siedepunkt: 82 °C/0.05 · 82 °C/0.05 mmHg
Dichte: 1.038 · 1.038±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.73 · 2.73±0.54(Predicted)
Aggregatzustand: flakes
BRN: 1757862 · 1757862
InChI: 1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.