Grundinformationen
- Standard-SMILES
COC(=O)c1ccccc1- InChIKey
QPJVMBTYPHYUOC-UHFFFAOYSA-N- Summenformel
- C8H8O2
- Durchschnittliche Molmasse
- 136,15 g/mol
- Monoisotopische Masse
- 136,05242949
Namen und Bezeichner
- Bevorzugter Name
- Methyl Benzoate
- IUPAC
- methyl benzoate
- Lokaler Name
- Methylbenzoat
- Englischer Name
- Methyl benzoate
- Summenformel
- C8H8O2
- Molmasse
- 136.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
93-58-3- PubChem CID
- 7150
- DTXSID
DTXSID5025572- ChEMBL
CHEMBL16435- ChEBI
CHEBI:72775- UNII
- 6618K1VJ9T
- EC Number
- 202-259-7
- Nikkaji
- J9.149I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 114
Physikochemische Eigenschaften
- Schmelzpunkt
- -12 °C · -12 °C (lit.)
- Siedepunkt
- 198 · 198-199 °C (lit.)
- Dichte
- 1.088 g/mL · 1.088 g/mL at 20 °C (lit.)
- Dampfdichte
- 4.68 · 4.68 (vs air)
- Dampfdruck
- 1 mm · <1 mm Hg ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.516(lit.)
- FEMA
- 2683 · 2683 | METHYL BENZOATE
- Flammpunkt
- 181 °F · 181 °F
- storage temp.
- 5 °C · Store at +5°C to +30°C.
- Löslichkeit
- 60 %, · ethanol: soluble60%, clear (1mL/4ml)
- Aggregatzustand
- Liquid
- pka
- 20 · 20(Solvent: Water)
- Farbe
- Clear colorless to pale yellow
- Wichte
- 1.087 · 1.087~1.095 (20℃)
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. phenolic wintergreen almond floral cananga
- Geruchsart
- phenolic
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 8.6 · 8.6-20%(V)
- Wasserlöslichkeit
- 0.1 g/100 · <0.1 g/100 mL at 22.5 ºC
- Spezifische Wärmekapazität
- 1.63 J/ · Cp(liquid): 1.63 J/(g·K), at 25℃
- JECFA Number
- 851 · 851
- Merck
- 14 · 14,6024
- BRN
- 1072099 · 1072099
- Henry's Law Constant
- 2.9 · 2.9×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6.6 · 6.6(20℃)
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents, strong acids, strong bases.
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - EMOLLIENTSOLVENTPRESERVATIVEFRAGRANCE
- InChI
- 1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
- InChIKey
- QPJVMBTYPHYUOC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccccc1
- LogP
- 2.12 · 2.12-2.2 at 20℃
- CAS Datenbank
- 93 · 93-58-3(CAS DataBase Reference)
- NIST chemische Informationen
- Benzoic acid, methyl ester(93-58-3)
- EPA chemische Informationen
- Methyl benzoate (93-58-3)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2938
- hs_code
- 29163100
- RTECS-Nr.
- DH3850000
- risk_code
- 22
- Toxizität
- LD50 orally in rats: 3.43 g/kg (Smyth)
- hazard_code
- Xn
- safety_code
- 36
- Speicherklasse
- 10 - Combustible liquids
- Giftige Stoffe Daten
- 93-58-3(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 OralRepr. 2
- Selbstentzündungstemperatur
- 510 °C
Chemie und Industrie
Anwendungen
BeschreibungMethyl benzoate is an organic compound. It is an ester with the chemical formula C6H5CO2CH3. It is a colorless liquid that is poorly soluble in water, but miscible with organic solvents. Methyl benzoate has a pleasant smell, strongly reminiscent of the fruit of the feijoa tree, and it is used in perfumery. It also finds use as a solvent and as a pesticide used to attract insects such as orchid bees.
OccurrenceMethyl benzoate can be isolated from the freshwater fern Salvinia molesta. It is one of many compounds that is attractive to males of various species of orchid bees, which apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study. Cocaine hydrochloride hydrolyzes in moist air to give methyl benzoate; drug - sniffing dogs are thus trained to detect the smell of methyl benzoate.
Darstellung
synthetischeMethyl benzoate is manufactured by heating benzoic acid and dimethyl sulfate to high temperature, or by exchange between ethyl benzoate and methanol in KOH solution. It may also be produced by the alcoholysis of benzonitrile. It is a by-product of ozonolysis of water.
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Ergänzende Hinweise
DefinitionChEBI: Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
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