Dihydrocapsiate

HCID 9873754CAS 205687-03-2

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Grundinformationen

Standard-SMILES: COc1cc(COC(=O)CCCCCCC(C)C)ccc1O
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
Summenformel: C18H28O4
Durchschnittliche Molmasse: 308,4 g/mol
Monoisotopische Masse: 308,19875938

Überblick

Dihydrocapsiate is a member of phenols and a member of methoxybenzenes.

Namen und Bezeichner

Bevorzugter Name: Dihydrocapsiate
IUPAC: (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
Englischer Name: 8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester
Summenformel: C18H28O4
Molmasse: 308.41

Namen und Synonyme

dihydrocapsiate205687-03-2(4-HYDROXY-3-METHOXYPHENYL)METHYL 8-METHYLNONANOATENonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl esterW2F7769AEUDTXSID80174576RefChem:133747DTXCID2097067859-192-74-Hydroxy-3-methoxybenzyl 8-methylnonanoateMFCD29917840UNII-W2F7769AEU

Weitere Namen anzeigen

Dihydrocapsiate【5088】8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl este8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl esterNonanoic acid,8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester

CCRIS 9424Vanillyl 8-methylnonanoateDihydrocapsiate (Standard)(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoateorb1689288SCHEMBL1585862CHEBI:174951RBCYRZPENADQGZ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 205687-03-2
PubChem CID: 9873754
DTXSID: DTXSID80174576
ChEBI: CHEBI:174951
UNII: W2F7769AEU
EC Number: 859-192-7
Nikkaji: J969.321A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 11
Schwere Atome: 22
Formalladung: 0
Komplexität: 303

Physikochemische Eigenschaften

Siedepunkt: 413.6 · 413.6±30.0 °C(Predicted)
Dichte: 1.038 · 1.038
storage temp.: -20 °C, · Store at -20°C, protect from light
pka: 9.51 · 9.51±0.20(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to light yellow
Major Application: cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
InChI: 1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
SMILES: OC1=C(OC)C=C(COC(CCCCCCC(C)C)=O)C=C1
LogP: 5.094 · 5.094 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, 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.

Gefahrenhinweise

Regulatory InformationRegulation (EC) No 258/1997

Hazard Classes and CategoriesAquatic Chronic 4 (50%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Aquatic Chronic 4

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Anwendungen

VerwendenDihydrocapsiate, is a complex that is found in chili peppers which has been used in different biological studies to determine the inhibitory effects. This includes the studies performed on cytochrome P 450 3A4 in human liver microsomes.