Grundinformationen
- Standard-SMILES
CC(=O)CCCC(=O)O- InChIKey
MGTZCLMLSSAXLD-UHFFFAOYSA-N- Summenformel
- C6H10O3
- Durchschnittliche Molmasse
- 130,14 g/mol
- Monoisotopische Masse
- 130,06299418
Überblick
5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Acetylbutyric acid
- IUPAC
- 5-oxohexanoic acid
- Lokaler Name
- 5-Oxohexansaeure
- Englischer Name
- 4-acetylbutyric acid
- Summenformel
- C6H10O3
- Molmasse
- 130.14
Namen und Synonyme
4-Acetylbutyric acid5-OXOHEXANOIC ACID3128-06-15-Ketohexanoic acidHexanoic acid, 5-oxo-Glurate5-Ketocaproic acid5-oxo-hexanoic acid5-oxocaproic acid5-keto-n-caproic acidgamma-Acetylbutyric aciddelta-Oxocaproic acid
Weitere Namen anzeigen
5-OxohexanoateKetohexanoicacid5-oxo-hexanoicaciRARECHEM AL BO 02424-acetylbutyri acid
delta-Ketocaproic acid4-acetyl-butyric acidMFCD00004412.delta.-Oxocaproic acid.delta.-Ketocaproic acid.gamma.-Acetylbutyric acid4-acetyl-butanoic acidRO0W8YUJ2W
Datenbank-Bezeichner
- CAS
3128-06-1- PubChem CID
- 18407
- DTXSID
DTXSID9062855- ChEBI
CHEBI:15888- UNII
- RO0W8YUJ2W
- EC Number
- 221-511-7
- Nikkaji
- J56.059F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 54,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 117
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
SpringerMaterials PropertiesOptical coefficient
Physikochemische Eigenschaften
- Schmelzpunkt
- 13 · 13-14 °C(lit.)
- Siedepunkt
- 274 · 274-275 °C(lit.)
- Dichte
- 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.4451(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Off-White Semi-Solid
- pka
- 4.63 · 4.63±0.10(Predicted)
- Farbe
- Colorless to Red to Green
- Wasserlöslichkeit
- Slightly soluble in water, chloroform and methanol.
- BRN
- 385840 · 385840
- InChI
- 1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
- InChIKey
- MGTZCLMLSSAXLD-UHFFFAOYSA-N
- SMILES
- CC(=O)CCCC(O)=O
- CAS Datenbank
- 3128 · 3128-06-1(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Acetylbutyric acid(3128-06-1)
- EPA chemische Informationen
- 5 · Hexanoic acid, 5-oxo- (3128-06-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 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
- tsca
- TSCA listed
- hs_code
- 29183000
- risk_code
- 36/38
- safety_code
- 26-36-24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationHexanoic acid, 5-oxo-: INACTIVE
Anwendungen
Verwenden4-Acetylbutyric acid is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of castrate-resistant prostate cancer. It is also used to prepare PARP inhibitors for the treatment of cancer.
Verwenden4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanonesubstituted N-aminolactams(±)-5-methyl-δ-valerolactoneCrystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid
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Ergänzende Hinweise
DefinitionChEBI: 4-acetylbutyric acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.
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