Details of Natural Product (NP)

General Information of Natural Product (ID: NP0610)
  Natural Product Name
Isobutyl Isobutyrate
  Synonyms
Isobutyl isobutyrate; 97-85-8; 2-Methylpropyl 2-methylpropanoate; Isobutyl 2-methylpropanoate; Isobutyl isobutanoate; Propanoic acid, 2-methyl-, 2-methylpropyl ester; 2-Methylpropyl 2-methylpropionate; Isobutyric acid, isobutyl ester; 2-METHYLPROPYL ISOBUTYRATE; Isobutylester kyseliny isomaselne; NSC 6538; 2-Methyl-1-propyl 2-methylpropanoate; UNII-Y495J99R5D; Y495J99R5D; Isobutyl ester of 2-methylpropanoic acid; WE(3:0(2Me)/3:0(2Me)); FEMA Number 2189; Isobutyl isobutyrate (natural); FEMA No. 2189; HSDB 5311; EINECS 202-612-5; UN2528; BRN 1701355; Isobutylester kyseliny isomaselne [Czech]; AI3-06122; iso-butyl iso-butyrate; Isobutyric acid isobutyl; 2-methylpropylisobutyrate; 2-Methylpropanoic acid 2-methylpropyl ester; DSSTox_CID_6612; DSSTox_RID_78163; DSSTox_GSID_26612; SCHEMBL41548; 4-02-00-00847 (Beilstein Handbook Reference); Isobutyl isobutyrate [UN2528] [Flammable liquid]; Isobutyric Acid Isobutyl Ester; Isobutyl isobutyrate, >=97%; Isobutyl isobutyrate, >=98%; CHEMBL3188433; DTXSID6026612; FEMA 2189; NSC6538; CHEBI:179934; Isobutyl Isobutyrate Reagent Grade; ZINC391110; ACN-S002415; NSC-6538; Tox21_201573; LMFA07010566; MFCD00008916; AKOS015837515; Isobutyl isobutyrate, natural, >=97%; MCULE-3562975466; UN 2528; CAS-97-85-8; NCGC00249072-01; NCGC00259122-01; WLN: 1Y1 & VO1Y1 & 1; FT-0627346; I0316; Isobutyl isobutyrate [UN2528] [Flammable liquid]; Q26841351; Isobutyl isobutyrate, United States Pharmacopeia (USP) Reference Standard
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  Formula C8H16O2
  Weight 144.21
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
  InChI Key RXGUIWHIADMCFC-UHFFFAOYSA-N
  Isomeric SMILES CC(C)COC(=O)C(C)C
  Canonical SMILES CC(C)COC(=O)C(C)C
  External Links PubChem ID 7351
CAS ID 97-85-8
NPASS ID NPC127696
CHEMBL ID CHEMBL3188433
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Chamaemelum nobile
  Factor Name: Locality Variation [1]
              Species Info Factor Info
               Experiment Detail
Two different Roman chamomile oils were obtained from Giardino Officinale in Casola Valsenio (RA - Italy). One oil was distilled from chamomile plants grown in the Emilia-Romagna region (E), and the other one came from the Piemonte region (P) in Northern Italy
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               Factor Function
No significant differences were found in the composition of the two oils which were characterized by a high content of isobutyl angelate (36.3-38.5%), 2-methylbutyl angelate (18.2-20.3%) and other angelate esters.
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               Factor Part Location NP Content
 
Locality: Emilia-Romagna region, Italy
 Whole plant Italy
NP Content: 3.9 %
 
Locality: Piemonte region, Italy
 Whole plant Italy
NP Content: 5.3 %
      Species Name: Eucalyptus grandis
  Factor Name: Seasonal Variation [2]
              Species Info Factor Info
               Experiment Detail
Eucalyptus urophylla and E. grandis were collected in January (summer) and August (winter) 2006 at the mature vegetative state from Goiania city Brazil, and identified by one of the authors (E.P.F.). Leaves from 5-11 randomized individual plants of the same age representing the local population were collected as homogenous samples in each season, dried at room temperature.
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               Factor Function
The results were submitted to Principal Components and Clusters Analysis which enabled four groups of oils to be distinguished with regard to specimens and harvest seasons: clusters I and II with only E. grandis samples collected in the cold and dry winter and the hot and humid summer, which were characterized by a high percentage of isoleptospermone (9.6% and 13.2%), alpha-pinene (12.2% and 24.7%), p-cymene (20.5% and 14.5%), and alpha-terpineol (14.3% and 4.9%), respectively; clusters III and IV only associated with E. urophylla samples collected in summer and winter with 1,8-cineole (36.6% and 44.7%) and alpha-terpinyl acetate (7.0% and 11.7%) rich oils.
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               Factor Part Location NP Content
 
Harvesting time: Summer
 Whole plant Brazil
NP Content: 0.2 %
 
Harvesting time: Winter
 Whole plant Brazil
NP Content: 0.1 %
References
1 Study on Roman Chamomile (Chamaemelum nobile L. All.) Oil
2 Seasonal Influence on the Essential Oil Compositions of Eucalyptus urophylla S. T. Blake and E. grandis W. Hill ex Maiden from Brazilian Cerrado