Methyl-m-toluat

Benzoic acid, 3-methyl-, methyl ester

HCID 7435CAS 99-36-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(C)c1
InChIKey: CPXCDEMFNPKOEF-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

RN given refers to cpd with methyl group in position 3

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 3-methyl-, methyl ester
IUPAC: methyl 3-methylbenzoate
Lokaler Name: Methyl-m-toluat
Englischer Name: Methyl 3-methylbenzoate
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

99-36-5METHYL M-TOLUATEMethyl 3-toluateBenzoic acid, 3-methyl-, methyl esterMethyl m-methylbenzoatem-Toluic acid, methyl esterL4Z76VHS8DDTXSID2059196NSC-20004methyl meta-toluateRefChem:815646DTXCID0049105

Weitere Namen anzeigen

RARECHEM AL BF 0073Methylm-toluate,98%Methyl 3-methylbenzoMethyl m-toluate,99%Methyl-m-Toluate 99%3-METHYL METHYLBENZOATE

202-753-2Methyl 3-methylbenzoate3-Methylbenzoic Acid Methyl Estermeta-Toluic acid, methyl estermethyl3-methylbenzoateMFCD00008436Telmisartan Impurity 283-Methyl-benzoic acid methyl ester

Datenbank-Bezeichner

CAS: 99-36-5
PubChem CID: 7435
DTXSID: DTXSID2059196
UNII: L4Z76VHS8D
EC Number: 202-753-2
Nikkaji: J45.107J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 142

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.77

Vapor Pressure0.16 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Siedepunkt: 113 °C27 · 113 °C27 mm Hg(lit.)
Dichte: 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.516(lit.)
Flammpunkt: 95 °C · 95 °C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: Insoluble in water.
BRN: 2043574 · 2043574
LogP: 2.77 · 2.770
CAS Datenbank: 99 · 99-36-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3-methyl-, methyl ester(99-36-5)
EPA chemische Informationen: 3 · Benzoic acid, 3-methyl-, methyl ester (99-36-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21504

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3-methyl-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl3-methylcyclohexanecarboxylate was prepared by hydrogenation of methyl m-toluate in acetic acid solvent over Adams catalyst. analysis for valproic acid (VA) in serum, for which we use a gas chromatograph equipped with a flame ionization detector, with methyl-m-toluate (MMT) as internal standard.