Details of Natural Product (NP)

General Information of Natural Product (ID: NP1087)
  Natural Product Name
Methyl Benzoate
  Synonyms
METHYL BENZOATE; 93-58-3; Methylbenzoate; Benzoic acid, methyl ester; benzoic acid methyl ester; Clorius; Niobe oil; Oil of niobe; Methyl benzenecarboxylate; Essence of niobe; Oniobe oil; Oxidate le; NSC 9394; Methylester kyseliny benzoove; UNII-6618K1VJ9T; MFCD00008421; Methyl ester of benzoic acid; CHEBI:72775; 6618K1VJ9T; DSSTox_CID_5572; DSSTox_RID_77836; DSSTox_GSID_25572; Methyl benzoate (natural); CAS-93-58-3; FEMA No. 2683; CCRIS 5851; HSDB 5283; EINECS 202-259-7; UN2938; Methylester kyseliny benzoove [Czech]; AI3-00525; benzoic acid methyl; methyloxycarbonylbenzene; benzoic acid methylester; Methyl benzoate, 99%; Benzoic acid-methyl ester; WLN: 1OVR; EC 202-259-7; SCHEMBL7200; MLS001050185; CHEMBL16435; SCHEMBL4790973; DTXSID5025572; SCHEMBL10330498; NSC9394; Methyl benzoate, >=99% (GC); ZINC156868; ACT10969; NSC-9394; Methyl benzoate, analytical standard; Tox21_201832; Tox21_303198; BBL010502; STK021498; AKOS000120640; Methyl benzoate, >=98%, FCC, FG; MCULE-3681534655; UN 2938; Methyl benzoate, for synthesis, 98.0%; NCGC00091665-01; NCGC00091665-02; NCGC00256939-01; NCGC00259381-01; BP-31073; SMR001216584; VS-02533; B0074; FT-0622713; Methyl benzoate, natural, >=98%, FCC, FG; C20645; A844641; Q417328; J-522592; Methyl benzoate [UN2938] [Keep away from food]; Z19825577; F0001-2239
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  Formula C8H8O2
  Weight 136.15
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
  InChI Key QPJVMBTYPHYUOC-UHFFFAOYSA-N
  Isomeric SMILES COC(=O)C1=CC=CC=C1
  Canonical SMILES COC(=O)C1=CC=CC=C1
  External Links PubChem ID 7150
CAS ID 93-58-3
NPASS ID NPC130398
CHEMBL ID CHEMBL16435
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Melaleuca quinquenervia (Cav.) S.T. Blake
  Factor Name: Chemotype Comparison [1]
              Species Info Factor Info
               Experiment Detail
One hundred grams of mature leaves were collected from 2 to 10 widely spaced trees per site and sent to Sydney for analysis as soon as possible after collection. Samples usually arrived in the laboratory within 48 h of collection. The majority of the sampling was done between December 1998 and October 1999. Seasonal trends in oil yields and composition are confounded in the data on geographic variation, but these were considered minor in the context of this study.
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               Factor Function
Chemotype 1 is comprised of E-nerolidol (74-95%) and linalool (14-30%) and is found from Sydney, north along the east coast of Australia to Selection Flat, New South Wales, with an isolated occurrence near Maryborough, Queensland. Two divisions occur in this chemotype which are based on the presence or absence of significant proportions of linalool (14-40%). Chemotype 2 contains 1,8-cineole (10-75%), viridiflorol (13-66%), alpha-terpineol (0.5-14%) and beta-caryophyllene (0.5-28%) in varying proportions and order of dominance in the oils. It is found throughout the distribution of the species, from Sydney to Papua New Guinea and New Caledonia. Within chemotype 2 there appears to be a continuous spread of oil composition without formation of any further discrete divisions as in chemotype 1. Analyses have shown that M. quinquenervia trees that occur at latitudes south of 25d S have high oil yields (1-3% w/w%, fresh leaves) and comprise chemotypes 1 and 2. North of 25d S, however, chemotype 1 does not occur and oil yields amongst the Australian populations are uniformly low (0.1-0.2%).
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               Factor Part Location NP Content
 
Chemotype (either 1,8-cineole or viridiflorol in highest proportion type)
 Leaves Australia and Papua New Guinea
NP Content: 0.1 %
References
1 Chemical variation in the leaf essential oil of Melaleuca quinquenervia (Cav.) S.T. Blake