Details of Natural Product (NP)

General Information of Natural Product (ID: NP0210)
  Natural Product Name
3-Methylbutyl Octanoate
  Synonyms
Isopentyl octanoate; 2035-99-6; Isoamyl octanoate; 3-METHYLBUTYL OCTANOATE; Octanoic acid, 3-methylbutyl ester; Isoamyl caprylate; Octanoic acid, isopentyl ester; Isoamyl octylate; Isopentyl octylate; Isopentyl alcohol, octanoate; n-Caprylic acid isoamyl ester; UNII-2EX40079OL; iso-Amyl n-octanoate; Octanoic acid, isoamyl ester; 2EX40079OL; WE(4:0(3Me)/8:0); Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate); Isoamyl octanoate (natural); Isoamyl n-Octanoate; FEMA No. 2080; EINECS 218-004-8; BRN 1767760; octanoic acid isopentyl ester; AI3-01827; Octanoic acid isoamyl; Isopentyl n-Octanoate; ISOPENTYL CAPRYLATE; iso pentyl alcohol octanoate; SCHEMBL856632; n-Octanoic Acid Isoamyl Ester; CHEMBL4642968; DTXSID7062114; CHEBI:87536; FEMA 2080; Isoamyl octanoate, >=98%, FG; Octanoic acid,3-methylbutyl ester; CAA03599; ZINC2038974; 6130AF; LMFA07010682; MFCD00048917; Isoamyl octanoate, analytical standard; AKOS015899575; AS-61682; Isoamyl octanoate, natural, >=98%, FG; O0031; D91789; Q11735352; UNII-14OG46E98E component XKWSWANXMRXDES-UHFFFAOYSA-N
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  Formula C13H26O2
  Weight 214.34
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
  InChI Key XKWSWANXMRXDES-UHFFFAOYSA-N
  Isomeric SMILES CCCCCCCC(=O)OCCC(C)C
  Canonical SMILES CCCCCCCC(=O)OCCC(C)C
  External Links PubChem ID 16255
CAS ID 2035-99-6
CHEMBL ID CHEMBL4642968
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Teucrium flavum
  Factor Name: Month Variation; Developmental Stage Variation [1]
              Species Info Factor Info
               Experiment Detail
The aerial parts of T. flavum were collected in different periods from December to July 2006, from plants growing along the Ionic coast of Sicily (Italy). LF 1-LF 2-LF 3: represent the composition of leaf oils of plant samples collected in December (vegetative stage), February (pre-flowering stage) and April (budding stage) respectively; FL: flower oil; FR: fruit oil.
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               Factor Function
Some components, in all investigated plant parts, remained more or less constant during all the different phases of the plant cycle life. Worthy of note, considering the leaf oils, was that beta-pinene, limonene and germacrene D increased in the pre-flowering stage, while a series of esters and alpha-copaene, beta-caryophyllene, viridiflorol, Tmuurolol and phytol increased in the budding stage (LF3); the vegetative stage oil is generally characterized by a rich chemical composition and some constituents such as isoamyl hexanoate, alpha-humulene, bicyclogermacrene, beta-bisabolene and alpha-bisabolol reached their highest levels in this oil. In the flower oil, linalool and 1-octen-3-yl acetate were the main components compared to the amounts found in the other oils. Fruit oil composition was relatively oil poor, with beta-bisabolene, caryophyllene oxide, cadin-4-en-1-ol and phytone as the major constituents.
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               Factor Part Location NP Content
 
Harvesting time: April; budding stage
 Leaves Italy
NP Content: 0.2 %
 
Harvesting time: December; vegetative stage
 Leaves Italy
NP Content: 0.4 %
      Species Name: Vitis vinifera
  Factor Name: Variety Comparison [2]
              Species Info Factor Info
               Experiment Detail
Grape pomaces and stalks of Nero d'Avola and Frappato were donated by the ''Valle dell'Acate'' wine firm, Acate, RG, Italy - those from Nerello Mascalese and Cabernet Sauvignon were given by the ''Emanuele Scammacca Barone del Murgo'' wine firm, Santa Venerina, CT, Italy. The winemaking procedures were similar for all samples, namely grape clusters were crushed and destemmed using a destemmer-crusher. The crushed grapes were treated with sulphur dioxide (0.2-0.5% total mash) and with selected strains of Saccharomyces cerevisiae to start up the fermentation. After 6-8 days of maceration, when alcoholic fermentation was finished, the mash was pressed. Stalks coming from destemming procedure and grape pomace coming from the maceration procedure were subjected to the distillation procedures within 24 h of their collection. All materials were collected during the 2004 vintage.
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               Factor Function
On the whole, 38 components have been characterized in the samples of grape pomaces, with Frappato cv. showing the richest composition; instead, 88 components have been detected in the stalks of Frappato, Nero d'Avola, Nerello Mascalese and Cabernet Sauvignon varieties.
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               Factor Part Location NP Content
 
Vitis vinifera var. Frappato
 Pomaces Italy
NP Content: 0.63 %
 
Vitis vinifera var. Nerello Mascalese
 Pomaces Italy
NP Content: 0.52 %
 
Vitis vinifera var. Nero d'Avola
 Pomaces Italy
NP Content: 0.68 %
References
1 Seasonal Variations of Teucrium flavum L. Essential Oil
2 Volatile components of grape pomaces from different cultivars of Sicilian Vitis vinifera L.