Methyl 2-methoxy-5-methylbenzoate

HCID 10241396CAS 63113-79-1

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(C)ccc1OC
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: Methyl 2-methoxy-5-methylbenzoate
IUPAC: methyl 2-methoxy-5-methylbenzoate
Englischer Name: METHYL 2-METHOXY-5-METHYLBENZOATE 97
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

Methyl 2-methoxy-5-methylbenzoate63113-79-1DTXSID30437143RefChem:354352DTXCID80387967624-964-2MFCD06411343Methyl 2-methoxy-5-methyl-benzoateSCHEMBL1505444AKOS005150440Methyl 2-methoxy-5-methylbenzoate, 97%SY076577

Weitere Namen anzeigen

Ilurodoline impurity 10METHYL 2-METHOXY-5-METHYLBENZOATE 97Benzoic acid, 2-methoxy-5-methyl-, methyl ester

CS-0013225Z982927612-Methoxy-5-methylbenzoic acid methyl esterA929799SCHEMBL1119432Methyl2-methoxy-5-methylbenzoateCL9710AS-46464

Datenbank-Bezeichner

CAS: 63113-79-1
PubChem CID: 10241396
DTXSID: DTXSID30437143
EC Number: 624-964-2
Nikkaji: J2.343.744I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Siedepunkt: 124 · 124-131 °C22 mm Hg(lit.)
Dichte: 1.1281 g/mL · 1.1281 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5310(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Store at room temperature
InChI: 1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)ccc1OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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

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

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.