O,O,O-1,3,5-Trimethylresorcin

1,3,5-Trimethoxybenzene

HCID 69301CAS 621-23-8
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Grundinformationen

Standard-SMILES
COc1cc(OC)cc(OC)c1
InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
Summenformel
C9H12O3
Durchschnittliche Molmasse
168,19 g/mol
Monoisotopische Masse
168,07864424

Überblick

1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

Namen und Bezeichner

Bevorzugter Name
1,3,5-Trimethoxybenzene
IUPAC
1,3,5-trimethoxybenzene
Lokaler Name
O,O,O-1,3,5-Trimethylresorcin
Englischer Name
1,3,5-Trimethoxybenzene
Summenformel
C9H12O3
Molmasse
168.19

Namen und Synonyme

1,3,5-Trimethoxybenzene621-23-8Phloroglucinol trimethyl ethersym-TrimethoxybenzeneBenzene, 1,3,5-trimethoxy-1,3,5-TrimethyoxybenzeneDTXSID004596300VJI3VG3DNSC-90060DTXCID8025963CHEBI:31038RefChem:412646
Weitere Namen anzeigen
2,4,6-Trimethoxybenzene1,3,5-Methoxybenzene1,3,5-Trimethoxybenzene Vetec(TM) reagent grade, 98%Phloroglucinol trimethyl ether, 3,5-Dimethoxyanisole1,3,5-TriMethoTRISMETHOXYBENZENE5-TriMethoxybenzene
210-673-4MFCD00008385Phloroglucinol Impurity 27NCGC00095239-011,3,5-Trimethoxybenzene (JAN)1,3,5-TRIMETHOXYBENZENE [JAN]CAS-621-23-8O,O,O-1,3,5-Trimethylresorcinol

Datenbank-Bezeichner

CAS
621-23-8
PubChem CID
69301
DTXSID
DTXSID0045963
ChEMBL
CHEMBL1605492
ChEBI
CHEBI:31038
UNII
00VJI3VG3D
EC Number
210-673-4
Nikkaji
J6.831D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
27,7 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
3
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Ethers, Other
FragrancesFragrance Ingredient (Benzene, 1,_3,_5-_trimethoxy-) -> IFRA transparency List
Physical DescriptionWhite crystalline solid; [MSDSonline]
Collision Cross Section · 2 Einträge

126.27 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

130.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt
50 · 50-53 °C (lit.)
Siedepunkt
255 °C · 255 °C (lit.)
Dichte
1 · 1,126g/cm
Brechungsindex
1 · 1,533
Flammpunkt
186 °F · 186 °F
storage temp.
Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzene, 1,3,5-trimethoxy-
Other Safety InformationIMAP assessments - Benzene, 1,3,5-trimethoxy-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
1325
hs_code
29093090
RTECS-Nr.
DC2810000
risk_code
22-20/21/22

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.

Verwendung und Herstellung

Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3,5-trimethoxy-: ACTIVE

Anwendungen

Verwenden1,3,5-Trimethoxybenzene is a major scent component of the Chinese rose odour. 1,3,5-Trimethoxybenzene is also a useful synthetic intermediate and is used to synthesize triaryl- and triheteroarylmethanes.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

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