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HCID 7455Erstellt: 26. Oktober 2026

Methyl 4-methylbenzoate

https://huagongshe.com/de/chemical/7455

Molekülstruktur von Methyl 4-methylbenzoate

Identifikatoren & physikalische Daten

CAS No.99-75-2
SummenformelC9H10O2
Durchschnittliche Molmasse150,17 g/mol
Monoisotopische Masse150,06807956 g/mol
SMILESCOC(=O)c1ccc(C)cc1
InChIKeyQSSJZLPUHJDYKF-UHFFFAOYSA-N
PubChem CID7455
ChEMBLCHEMBL1480173
EC No.202-784-1
DTXSIDDTXSID4025668

Chemische & physikalische Eigenschaften

XLogP2,7
Polarare Oberfläche (TPSA)26,3
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen2
Schwere Atome11
Formalladung0
Komplexität134
StoffklassenOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
DuftstoffeFragrance Ingredient (Methyl p-methylbenzoate) -> IFRA transparency List
LogP (Verteilungskoeffizient)2.7
Dichte1.058 at 77 °F (NTP, 1992) - Denser than waterwill sink1.058 @ 25 °C/15.6 °C1.058 g/cm3(Temp: 25 °C)
AromastoffeEU Flavoring substances
Color/FormCRYSTALS FROM AQ METHANOL OR PETROLEUM ETHERWHITE CRYSTALLINE SOLID
Löslichkeitless than 1 mg/mL at 72 °F (NTP, 1992)INSOL IN WATERVERY SOL IN ALCOHOL, ETHER
Flammpunkt204 °F (NTP, 1992)
Siedepunkt423 °F at 760 mmHg (NTP, 1992)222.5 °C @ 760 MM HG
Schmelzpunkt91 °F (NTP, 1992)33.2 °C
Dampfdruck0.16 [mmHg]

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 7.2% (12 of 166) of reports.WarningH315 (92.8%): Causes skin irritation [Warning Skin corrosion/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 166 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenChemical: Benzoic acid, 4-methyl-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 22-04-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5309Benzoic acid, 4-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - Benzoic acid, 4-methyl-, methyl ester: Environment tier I assessment
BrandgefahrenThis chemical is combustible. (NTP, 1992)
GefahrenübersichtMay cause irritation[MSDSonline]
Reaktive GruppeEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special ReportsA REVIEW WITH 13 REFERENCES ON TOXICITY, INHALATION, IRRITATION AND SENSITIZATION.[OPDYKE DL JMONOGRAPHS ON FRAGRANCE RAW MATERIALS. METHYL P-TOLUATEFOOD COSMET TOXICOL 17(SUPPL) 873 (1979)]
Reactivity ProfileMETHYL-P-TOLUATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (92.8%)
BrandbekämpfungFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste HilfeEYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Freisetung ohne BrandSMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxicity DataLC50 (mice) = 40-70 mg/m3