Methyl-N-methylanthranilat

Methyl N-methylanthranilate

HCID 6826CAS 85-91-6

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Grundinformationen

Standard-SMILES: CNc1ccccc1C(=O)OC
InChIKey: GVOWHGSUZUUUDR-UHFFFAOYSA-N
Summenformel: C9H11NO2
Durchschnittliche Molmasse: 165,19 g/mol
Monoisotopische Masse: 165,07897859

Namen und Bezeichner

Bevorzugter Name: Methyl N-methylanthranilate
IUPAC: methyl 2-(methylamino)benzoate
Lokaler Name: Methyl-N-methylanthranilat
Englischer Name: Methyl 2-(methylamino)benzoate
Summenformel: C9H11NO2
Molmasse: 165.19

Namen und Synonyme

Methyl 2-(methylamino)benzoate85-91-6METHYL N-METHYLANTHRANILATEDimethyl anthranilateMethyl methylaminobenzoateMethyl methanthranilateMethyl methylanthranilateBenzoic acid, 2-(methylamino)-, methyl esterMethyl N-methyl anthranilateN-Methylanthranilic acid, methyl ester2-Methylaminomethyl benzoateMethyl-N-methylanthranilate

Weitere Namen anzeigen

FEMA 2718DIMETHYLANTHRANILATDimethylanthanilate3-Amino-2-butenamide

Anthranilic acid, N-methyl-, methyl esterFEMA No. 2718Methyl 2-methylaminobenzoateNSC-94065Z37T562P9DTXSID1052581CHEBI:142267RefChem:34802

Datenbank-Bezeichner

CAS: 85-91-6
PubChem CID: 6826
DTXSID: DTXSID1052581
ChEMBL: CHEMBL1409791
ChEBI: CHEBI:142267
UNII: 5Z37T562P9
EC Number: 201-642-6
Nikkaji: J2.411B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Physikochemische Eigenschaften

Schmelzpunkt: 17 · 17-19 °C(lit.)
Siedepunkt: 256 °C · 256 °C(lit.)
Dichte: 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
Dampfdruck: 2.74 Pa · 2.74Pa at 25℃
FEMA: 2718 · 2718 | METHYL N-METHYLANTHRANILATE
Brechungsindex: 20 · n20/D 1.579(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 96 %, · Miscible in all proportions with ethanol 96%, DMSO and diethyl ether.
pka: 2.8 · 2.80±0.10(Predicted)
Aggregatzustand: 19 °C · 19°C Liquid
Farbe: Colourless to Yellow
PH: 7 · 7-8 (H2O, 20℃)
Geruch (Odor): 100 % · at 100.00 %. fruity musty sweet neroli powdery phenolic wine
Geruchsart: floral
Biologische Quelle: synthetic
Wasserlöslichkeit: 329.792 mg/L · 329.792mg/L at 30℃
JECFA Number: 1545 · 1545
BRN: 607217 · 607217
Kosmetik-Inhaltsstoffe Funktionen: FRAGRANCE
InChI: 1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
InChIKey: GVOWHGSUZUUUDR-UHFFFAOYSA-N
SMILES: CNc1ccccc1C(=O)OC
LogP: 2.81 · 2.81-3.08 at 25℃
CAS Datenbank: 85 · 85-91-6(CAS DataBase Reference)
NIST chemische Informationen: Benzoic acid,o-(methylamino)-, methyl ester(85-91-6)
EPA chemische Informationen: Methyl N-methyl anthranilate (85-91-6)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 2922498590
RTECS-Nr.: CB3500000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37/39-22
Speicherklasse: 10 - Combustible liquids
Giftige Stoffe Daten: 85-91-6(Hazardous Substances Data)
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen · 3 Einträge

BeschreibungMethyl n-methylanthranilate has an orange and mandarin peel-like odor with a musty, grape-like flavor. It is somewhat more berry-like than grape. May be prepared by methylation of methyl anthranilate or esterification of N-methylanthranilic acid.

OccurrenceReported found in mandarin essential oil and mandarin leaves essential oil (50 to 76.5%); also reported in the oil from bulbs of Kaempferia ethelae L., in orange petitgrain, and in the oil from hyacinth flowers. Also reported found in starfruit, orange peel oil and grapefruit juice.

VerwendenMethyl 2-(Methylamino)benzoate is one of many volatile components from mango cultivars.