6-Oxoheptansure

6-Oxoheptanoic acid

HCID 98810CAS 3128-07-2

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Grundinformationen

Standard-SMILES: CC(=O)CCCCC(=O)O
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
Summenformel: C7H12O3
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,07864424

Namen und Bezeichner

Bevorzugter Name: 6-Oxoheptanoic acid
IUPAC: 6-oxoheptanoic acid
Lokaler Name: 6-Oxoheptansure
Englischer Name: 5-Acetylvaleric acid
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

5-Acetylvaleric Acid6-Oxoheptanoic acid3128-07-24U902I8QZONSC-167591DTXSID20953322EINECS 221-512-2NSC 167591RefChem:544240DTXCID401381376221-512-2Heptanoic acid, 6-oxo-

Weitere Namen anzeigen

6-oxoheptanoate6-Ketoenanthic acid5-Acetylpentanoic acid6-Oxoheptanoic acid 98%5-Acetylvaleric acid 96%5-Acetylvaleric acid, 97%, 97%

5-aceto valeric acid6-oxo-heptanoic acidMFCD000514795-Acetylvalericacid6-ketoheptanoic acid6-Oxoheptanoic acid #6-oxo-n-heptanoic acidUNII-4U902I8QZO

Datenbank-Bezeichner

CAS: 3128-07-2
PubChem CID: 98810
DTXSID: DTXSID20953322
ChEBI: CHEBI:179403
UNII: 4U902I8QZO
EC Number: 221-512-2
Nikkaji: J206.099J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 35 · 35-37 °C (lit.)
Siedepunkt: 158 · 158-162 °C/9 mmHg (lit.)
Dichte: 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
Brechungsindex: 1.449 · 1.449
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 4.69 · 4.69±0.10(Predicted)
Aggregatzustand: crystalline solid
Farbe: White
Wasserlöslichkeit: Soluble in water
BRN: 1362931 · 1362931
InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey: IZOQMUVIDMLRDC-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCC(=O)C
CAS Datenbank: 3128 · 3128-07-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (88.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29181990
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Acetylvaleric acid, is used as a reagent to synthesize new penicillins containing keto acids as side chains. It is also used to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. It is also used as an Pharmaceutical intermediate.