3,4-Dihydro-5,7-dimethylnaphthalin-1(2H)-on

3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one

HCID 83619CAS 13621-25-5

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Grundinformationen

Standard-SMILES: Cc1cc(C)c2c(c1)C(=O)CCC2
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
Summenformel: C12H14O
Durchschnittliche Molmasse: 174,24 g/mol
Monoisotopische Masse: 174,10446507

Namen und Bezeichner

Bevorzugter Name: 3,4-dihydro-5,7-dimethylnaphthalen-1(2H)-one
IUPAC: 5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Lokaler Name: 3,4-Dihydro-5,7-dimethylnaphthalin-1(2H)-on
Englischer Name: 5,7-Dimethyl-1-tetralone
Summenformel: C12H14O
Molmasse: 174.24

Namen und Synonyme

13621-25-53,4-Dihydro-5,7-dimethylnaphthalen-1(2H)-one3,4-dihydro-5,7-dimethyl-1(2h)-naphthalenoneEINECS 237-104-2DTXSID50159734NSC 63113RefChem:486178DTXCID1082225237-104-25,7-Dimethyl-1-tetralone5,7-dimethyl-3,4-dihydronaphthalen-1(2h)-one5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Weitere Namen anzeigen

7-diMethyl-4-dihydro-5AKOS BC-02915,7-Dimethyl-1-tetralone 97%

1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-oneMFCD00001694NSC-631135,7-Dimethyltetralin-1-one5,7-Dimethyl-3,4-dihydro-1(2H)-naphthalenoneNSC631135,7-dimethyltetralone

Datenbank-Bezeichner

CAS: 13621-25-5
PubChem CID: 83619
DTXSID: DTXSID50159734
UNII: C9MMT5Y6ZU
EC Number: 237-104-2
Nikkaji: J110.714C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 209

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50 °C(lit.)
Siedepunkt: 98 · 98-100 °C0.2 mm Hg(lit.)
Dichte: 0.954 · 0.9540 (rough estimate)
Brechungsindex: 1.537 · 1.5370 (estimate)
Flammpunkt: 230 °F · >230 °F
Aggregatzustand: solid
InChI: 1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3
InChIKey: UYJCNOMEGPDXMV-UHFFFAOYSA-N
SMILES: Cc1cc(C)c2CCCC(=O)c2c1
CAS Datenbank: 13621 · 13621-25-5(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-(13621-25-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2914390090
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden5,7-Dimethyl-1-tetralone was used in the synthesis of new coumarin derivatives. It was used in the synthesis of 5,7-dimethyl-1,2-naphthoquinones by microwave-assisted selenium dioxide oxidation reaction.