Compound: METHYL BENZOATE
SMILES: O=C(OC)c1ccccc1
InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N
Synonyms: METHYL BENZOATE, 93-58-3, benzoic acid methyl ester, Methylbenzoate, Benzoic acid, methyl ester, Clorius, Methyl benzenecarboxylate, Essence of niobe, FEMA No. 2683, Methylester kyseliny benzoove, DTXSID5025572, 6618K1VJ9T, NSC-9394, DTXCID405572, CHEBI:72775, RefChem:6019, 202-259-7, Oxidate le, NSC 9394, MFCD00008421, Benzoic acid-methyl ester, Methyl ester of benzoic acid, Methyl benzoate (natural), CAS-93-58-3, CCRIS 5851, HSDB 5283, EINECS 202-259-7, UN2938, Methylester kyseliny benzoove [Czech], UNII-6618K1VJ9T, AI3-00525, methyloxycarbonylbenzene, CLORIUS-, benzoic acid methylester, Methyl benzoate, 99%, WLN: 1OVR, EC 202-259-7, SCHEMBL7200, SCHEMBL19833, SCHEMBL51251, METHYL BENZOATE [MI], MLS001050185, CHEMBL16435, METHYL BENZOATE [FCC], SCHEMBL129118, SCHEMBL214761, SCHEMBL905531, METHYL BENZOATE [FHFI], METHYL BENZOATE [HSDB], SCHEMBL1388030, SCHEMBL4790973, SCHEMBL6364427, SCHEMBL9119178, SCHEMBL10330498, SCHEMBL11727225, NSC9394, Methyl benzoate, >=99% (GC), Methyl benzoate, analytical standard, Tox21_201832, Tox21_303198, BBL010502, MSK000770, SBB058212, STK021498, AKOS000120640, Methyl benzoate, >=98%, FCC, FG, AT34734, EBC-153108, FM36584, MSK000770-100M, UN 2938, Methyl benzoate, for synthesis, 98.0%, MSK000770-1000M, NCGC00091665-01, NCGC00091665-02, NCGC00256939-01, NCGC00259381-01, BP-31073, SMR001216584, VS-02533, B0074, NS00012849, ST51015549, EN300-15500, Intedanib Impurity 7; Guaiacol EP Impurity E, Methyl benzoate, natural, >=98%, FCC, FG, C20645, Methyl benzoate Solution in Methanol, 100ug/mL, Methyl benzoate Solution in Methanol, 1000ug/mL, Q417328, Methyl benzoate [UN2938]  [Keep away from food], Z19825577, F0001-2239, InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, transparent liquid
color: Colorless, transparent liquid
odor: Fragrant odor
boiling_point: 388 to 390 °F at 760 mmHg (NTP, 1992)
melting_point: 10 °F (NTP, 1992)
density: 1.0888 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992)
flash_point: 181 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 102 °F ; 20 mmHg at 197.2 °F; 760 mmHg at 391.1 °F (NTP, 1992)
Descriptions:
pubchem: Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as an insect attractant and a metabolite. It is a methyl ester and a benzoate ester.
chebi: A benzoate ester obtained by condensation of benzoic acid and methanol.
chembl: METHYL BENZOATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl benzoate is an organic compound.  It is an ester with the chemical formula C6H5COOCH3, sometimes abbreviated as PhCO2Me, where Ph and Me are phenyl and methyl, respectively. Its structure is C6H5−C(=O)−O−CH3.  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.