Grundinformationen
- Standard-SMILES
COc1ccc(C(C)=O)cc1O- InChIKey
YLTGFGDODHXMFB-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
Isoacetovanillone is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 1-(3-Hydroxy-4-methoxyphenyl)ethanone
- IUPAC
- 1-(3-hydroxy-4-methoxyphenyl)ethanone
- Englischer Name
- 4-Methoxy-3-hydroxyacetophenone
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
6100-74-91-(3-Hydroxy-4-methoxyphenyl)ethanone3-Hydroxy-4-methoxyacetophenoneEthanone, 1-(3-hydroxy-4-methoxyphenyl)-NSC-30050286G943O33DTXSID80209872RefChem:94160DTXCID301323633'-Hydroxy-4'-methoxyacetophenoneisoacetovanillone4-Methoxy-3-hydroxyacetophenone
Weitere Namen anzeigen
NSC 30050ACETOISOVANILLONE(SH)Dioxamine EP Impurity A5-Acetyl-2-methoxyphenol
acetoisovanilloneDiosmin EP Impurity A1-(3-hydroxy-4-methoxyphenyl)ethan-1-oneMFCD001829752-methoxy-5-acetylphenolNSC30050STL573297CS-W002484
Datenbank-Bezeichner
- CAS
6100-74-9- PubChem CID
- 95693
- DTXSID
DTXSID80209872- ChEBI
CHEBI:67899- UNII
- 286G943O33
- EC Number
- 626-691-4
- Nikkaji
- J13.303E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 167
Physikochemische Eigenschaften
- Schmelzpunkt
- 88 · 88-92 °C
- Siedepunkt
- 329.9 · 329.9±27.0 °C(Predicted)
- Dichte
- 1.158 · 1.158
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.15 · 9.15±0.10(Predicted)
- Farbe
- Off-White to Yellow
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
- InChIKey
- YLTGFGDODHXMFB-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(OC)C(O)=C1)C
- LogP
- 1.373 · 1.373 (est)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2914390090
- risk_code
- 22
- hazard_code
- Xn
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
VerwendenIsoacetovanillone is a volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.
Darstellung
synthetischePreparation by saponification of 3-acetoxy-4-methoxy-acetophenone (90%) (59%).
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