2,4,5-Trimethoxypropen-1-ylbenzol

Beta-Asarone

HCID 5281758CAS 5273-86-9

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Grundinformationen

Standard-SMILES: C/C=C\c1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-WAYWQWQTSA-N
Summenformel: C12H16O3
Durchschnittliche Molmasse: 208,25 g/mol
Monoisotopische Masse: 208,10994437

Überblick

Asarone is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is an alkenylbenzene, a phenylpropanoid and a member of methoxybenzenes.

Namen und Bezeichner

Bevorzugter Name: Beta-Asarone
IUPAC: 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
Lokaler Name: 2,4,5-Trimethoxypropen-1-ylbenzol
Englischer Name: BETA-ASARONE
Summenformel: C12H16O3
Molmasse: 208.25

Namen und Synonyme

beta-Asarone5273-86-9(Z)-Asaronecis-Isoelemicincis-Asaronecis-IsoasaroneIGA3MH6IUW1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene(Z)-5-Propenyl-1,2,4-trimethoxybenzenecis-beta-Asarone2,4,5-Trimethoxypropen-1-ylbenzene(Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene

Weitere Namen anzeigen

β-AsaroneB-ASARONEC10430ASARONE, B-β-Asarone-RMCis-β-asarone

Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-1,2,4-trimethoxy-5-propenylbenzene, z-CHEBI:10353DTXCID00911420DTXSID6010200571,2,4-trimethoxy-5-((Z)-prop-1-enyl)benzeneRefChem:29765

Datenbank-Bezeichner

CAS: 5273-86-9
PubChem CID: 5281758
DTXSID: DTXSID601020057
ChEMBL: CHEMBL477752
ChEBI: CHEBI:78308
UNII: IGA3MH6IUW
EC Number: 226-096-6
Nikkaji: J236.255D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 27,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 203

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance substance (cis-and trans-Asarone) -> IFRA amendment 40

Physikochemische Eigenschaften

Siedepunkt: 296 ℃ · 296℃
Dichte: 1.073 g/mL · 1.073 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.558(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Colourless to Pale Yellow
BRN: 1910605 · 1910605
Stabilität: Light Sensitive
InChI: 1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
InChIKey: RKFAZBXYICVSKP-WAYWQWQTSA-N
SMILES: [H]\C(C)=C(/[H])c1cc(OC)c(OC)cc1OC
LogP: 3.406 · 3.406 (est)
CAS Datenbank: 5273 · 5273-86-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 168 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29093090
RTECS-Nr.: DC3000000
risk_code: 22
Toxizität: cyt-hmn-lym 107 mg/L PLMEAA 53,251,87
hazard_code: Xn
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN.

Verwendung und Herstellung

IFRA Fragrance Standards · 6 Einträge

cis-and trans-Asarone

494-40-6:; Benzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)- (unspecified isomer); (E)-and (Z)-2,4,5-Trimethoxypropen-1-yl benzene); 2883-98-9:; Î±-Asarone; trans-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-; trans-Isoasarone; 5273-86-9:; Ã-Asarone; cis-Ã-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-; cis-Isoasarone

IFRA_STD_110.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes