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Methyl benzoate

PubChem CID: 7150

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Compound Synonyms METHYL BENZOATE, 93-58-3, Methylbenzoate, Benzoic acid, methyl ester, benzoic acid methyl ester, Clorius, Methyl benzenecarboxylate, Essence of niobe, Oxidate le, FEMA No. 2683, Methyl benzoate (natural), Methylester kyseliny benzoove, NSC 9394, CCRIS 5851, HSDB 5283, EINECS 202-259-7, MFCD00008421, UNII-6618K1VJ9T, DTXSID5025572, CHEBI:72775, AI3-00525, CLORIUS-, 6618K1VJ9T, NSC-9394, Methyl ester of benzoic acid, DTXCID405572, EC 202-259-7, CAS-93-58-3, UN2938, Methylester kyseliny benzoove [Czech], Benzoato de metilo, methyloxycarbonylbenzene, benzoic acid methylester, Methyl benzoate, 99%, Methyl-benzenecarboxylate, Benzoic acid-methyl ester, WLN: 1OVR, SCHEMBL7200, METHYL BENZOATE [MI], MLS001050185, CHEMBL16435, METHYL BENZOATE [FCC], METHYL BENZOATE [FHFI], METHYL BENZOATE [HSDB], SCHEMBL4790973, SCHEMBL10330498, NSC9394, Methyl benzoate, >=99% (GC), Methyl benzoate, analytical standard, Tox21_201832, Tox21_303198, BBL010502, MSK000770, STK021498, AKOS000120640, Methyl benzoate, >=98%, FCC, FG, AT34734, FM36584, UN 2938, Methyl benzoate, for synthesis, 98.0%, NCGC00091665-01, NCGC00091665-02, NCGC00256939-01, NCGC00259381-01, BP-31073, SMR001216584, VS-02533, 1ST000770, B0074, NS00012849, EN300-15500, Methyl benzoate, natural, >=98%, FCC, FG, C20645, A844641, 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, 202-259-7
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Simple phenolic acids
Deep Smiles COC=O)cccccc6
Heavy Atom Count 10.0
Classyfire Class Benzene and substituted derivatives
Description Present in various flower oils, banana, cherry, pimento berry, ceriman (Monstera deliciosa), clove bud and stem, mustard, coffee, black tea, dill, starfruit and cherimoya (Annona cherimola). It is used in flavourings It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones, it is commonly used as bait to attract and collect these bees for study., Methyl benzoate is an ester with the chemical formula C6H5COOCH3. It is formed by the condensation of methanol and benzoic acid. It is a colorless to slightly yellow liquid that is insoluble with water, but miscible with most organic solvents. Methyl benzoate is found in many foods, some of which are sweet basil, walnut, soft-necked garlic, and chickpea.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 114.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P16473, P10275, Q16236, P10145, P27695
Iupac Name methyl benzoate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT210
Xlogp 2.1
Superclass Benzenoids
Subclass Benzoic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C8H8O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key QPJVMBTYPHYUOC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.125
Logs -2.236
Rotatable Bond Count 2.0
State Liquid
Logd 2.372
Synonyms Benzoate, methyl ester, Benzoic acid methyl ester, Benzoic acid, methyl ester, Clorius, Methyl benzenecarboxylate, Methyl benzenecarboxylic acid, Methyl benzoate, Methyl benzoic acid, Methyl ester of benzoic acid, Methylbenzoate, Niobe oil, Oil of niobe, Oniobe oil, Methyl ester OF benzoic acid, Oil OF niobe, methyl benzoate, methyl benzoate*, methyl-benzoate, methylbenzoate
Substituent Name Benzoate ester, Benzylether, Benzoyl, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cC(=O)OC
Compound Name Methyl benzoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.052
Formal Charge 0.0
Monoisotopic Mass 136.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 136.15
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.33173
Inchi InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Smiles COC(=O)C1=CC=CC=C1
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzoic acid esters
Np Classifier Superclass Phenolic acids (C6-C1)

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  • 161. Outgoing r'ship FOUND_IN to/from Jasminum Azoricum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698457
  • 162. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 163. Outgoing r'ship FOUND_IN to/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114
  • 164. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084
  • 165. Outgoing r'ship FOUND_IN to/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114
  • 166. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
  • 167. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
  • 168. Outgoing r'ship FOUND_IN to/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284
  • 169. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Reference:
  • 170. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
  • 171. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 172. Outgoing r'ship FOUND_IN to/from Leptospermum Petersonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<342::aid-ffj924>3.0.co;2-v
  • 173. Outgoing r'ship FOUND_IN to/from Limnophila Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1067650
  • 174. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 175. Outgoing r'ship FOUND_IN to/from Lonicera Angustifolia (Plant) Rel Props:Reference:
  • 176. Outgoing r'ship FOUND_IN to/from Lonicera Bournei (Plant) Rel Props:Reference:
  • 177. Outgoing r'ship FOUND_IN to/from Lonicera Caerulea (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Lonicera Confusa (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Lonicera Confuse (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Lonicera Dasystyla (Plant) Rel Props:Reference:
  • 181. Outgoing r'ship FOUND_IN to/from Lonicera Fulvotomentosa (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Lonicera Hypoglauca (Plant) Rel Props:Reference:
  • 183. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Lonicera Implexa (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 186. Outgoing r'ship FOUND_IN to/from Lonicera Korolkowii (Plant) Rel Props:Reference:
  • 187. Outgoing r'ship FOUND_IN to/from Lonicera Leschenaultii (Plant) Rel Props:Reference:
  • 188. Outgoing r'ship FOUND_IN to/from Lonicera Macrantha (Plant) Rel Props:Reference:
  • 189. Outgoing r'ship FOUND_IN to/from Lonicera Macranthoides (Plant) Rel Props:Reference:
  • 190. Outgoing r'ship FOUND_IN to/from Lonicera Morrowii (Plant) Rel Props:Reference:
  • 191. Outgoing r'ship FOUND_IN to/from Lonicera Periclymenum (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Lonicera Quinquelocularis (Plant) Rel Props:Reference:
  • 193. Outgoing r'ship FOUND_IN to/from Lonicera Similis (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Lonicera Spinosa (Plant) Rel Props:Reference:
  • 195. Outgoing r'ship FOUND_IN to/from Lonicera Tatarica (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Maesa Japonica (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1742
  • 199. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 201. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Reference:
  • 202. Outgoing r'ship FOUND_IN to/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150
  • 203. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 204. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 205. Outgoing r'ship FOUND_IN to/from Metaplexis Japonica (Plant) Rel Props:Reference:
  • 206. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 207. Outgoing r'ship FOUND_IN to/from Michelia Champaca (Plant) Rel Props:Reference:
  • 208. Outgoing r'ship FOUND_IN to/from Michelia Compressa (Plant) Rel Props:Reference:
  • 209. Outgoing r'ship FOUND_IN to/from Michelia Lanuginosa (Plant) Rel Props:Reference:
  • 210. Outgoing r'ship FOUND_IN to/from Michelia Longifolia (Plant) Rel Props:Reference:
  • 211. Outgoing r'ship FOUND_IN to/from Michelia Rajaniana (Plant) Rel Props:Reference:
  • 212. Outgoing r'ship FOUND_IN to/from Michelia Yunnanensis (Plant) Rel Props:Reference:
  • 213. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Reference:
  • 214. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Reference:
  • 215. Outgoing r'ship FOUND_IN to/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425
  • 216. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Reference:
  • 217. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
  • 218. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
  • 219. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006
  • 220. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 221. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 222. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
  • 223. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
  • 224. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Reference:
  • 225. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
  • 226. Outgoing r'ship FOUND_IN to/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 227. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
  • 228. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 229. Outgoing r'ship FOUND_IN to/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060407
  • 230. Outgoing r'ship FOUND_IN to/from Polianthes Tuberosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 231. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 232. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 233. Outgoing r'ship FOUND_IN to/from Populus Deltoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697938
  • 234. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 235. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 236. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
  • 237. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
  • 238. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131
  • 239. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
  • 240. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
  • 241. Outgoing r'ship FOUND_IN to/from Radermachera Sinica (Plant) Rel Props:Reference:
  • 242. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
  • 243. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
  • 244. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 245. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670
  • 246. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
  • 247. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 248. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 249. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 250. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<235::aid-ffj733>3.0.co;2-t
  • 251. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
  • 252. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
  • 253. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 254. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
  • 255. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Reference:
  • 256. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699754
  • 257. Outgoing r'ship FOUND_IN to/from Satureja Thymbra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698822
  • 258. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
  • 259. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
  • 260. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 261. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 262. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
  • 263. Outgoing r'ship FOUND_IN to/from Smilax Sieboldii (Plant) Rel Props:Reference:
  • 264. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
  • 265. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
  • 266. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 267. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 268. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
  • 269. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 270. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 271. Outgoing r'ship FOUND_IN to/from Stephania Longa (Plant) Rel Props:Reference:
  • 272. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Reference:
  • 273. Outgoing r'ship FOUND_IN to/from Styrax Benzoin (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230
  • 274. Outgoing r'ship FOUND_IN to/from Styrax Tonkinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1230
  • 275. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 276. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 277. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731
  • 278. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 279. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 280. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539
  • 281. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 282. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 283. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 284. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 285. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145
  • 286. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
  • 287. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381
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