3,4,8,8a-Tetrahydro-8a-methyl-(2H,7H)naphthalin-1,6-dion
(+-)-Wieland-Miescher ketone
Grundinformationen
- CAS
20007-72-1- Standard-SMILES
CC12CCC(=O)C=C1CCCC2=O- InChIKey
DNHDRUMZDHWHKG-UHFFFAOYSA-N- Summenformel
- C11H14O2
- Durchschnittliche Molmasse
- 178,23 g/mol
- Monoisotopische Masse
- 178,09937969
Namen und Bezeichner
- Bevorzugter Name
- (+-)-Wieland-Miescher ketone
- IUPAC
- 8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
- Lokaler Name
- 3,4,8,8a-Tetrahydro-8a-methyl-(2H,7H)naphthalin-1,6-dion
- Englischer Name
- WIELAND-MIESCHER KETONE
- Summenformel
- C11H14O2
- Molmasse
- 178.23
Namen und Synonyme
20007-72-13,4,8,8a-Tetrahydro-8a-methyl-(2H,7H)naphthalene-1,6-dioneDTXSID40894783RefChem:1049052(+-)-Wieland-Miescher ketoneDTXCID701324347243-463-6Wieland-Miescher ketone1,6(2H,7H)-Naphthalenedione, 3,4,8,8a-tetrahydro-8a-methyl-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione8a-methyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dioneMFCD00001687
Weitere Namen anzeigen
(n)-9-methyl-e(LABOTEST-BB LT00233231Wieland-Mieschler ketonewieland-miescher ketone, racemic9-Methyl-Δ5(10)-octalin-1,6-dione(±)-9-methyl-5(10)-octaline-1,6-dione9-METHYL-DELTA-5(10)-OCTALINE-1,6-DIONE9-METHYL-DELTA/5(10)-OCTALIN-1,6-DIONE, 98%
FAX7VUD577MLS0026947573,4,8,8a-tetrahydro-8a-methyl-1,6(2H,7H)-naphthalenedione8a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalene-1,6-dioneNSC-87581( inverted exclamation markA)-8a-Methyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalenedione8a-Methyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalenedione(8AR)-8a-Methyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dione
Datenbank-Bezeichner
- CAS
20007-72-1、33878-99-8- PubChem CID
- 89262
- DTXSID
DTXSID40894783- ChEMBL
CHEMBL1891117- UNII
- FAX7VUD577
- EC Number
- 243-463-6
- Nikkaji
- J280.421B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 301
Experimentelle und physikochemische Eigenschaften
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 47 · 47-50 °C(lit.)
- Siedepunkt
- 109 · 109-115 °C/0.05 mmHg(lit.)
- Dichte
- 1.0196 · 1.0196 (rough estimate)
- Brechungsindex
- 1.501 · 1.5010 (estimate)
- storage temp.
- 2 · 2-8°C
- BRN
- 3201286 · 3201286
- InChI
- 1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3
- InChIKey
- DNHDRUMZDHWHKG-UHFFFAOYSA-N
- SMILES
- CC12CCC(=O)C=C1CCCC2=O
- CAS Datenbank
- 20007 · 20007-72-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsdaten
- F
- 8-9
- wgk
- 3
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
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