General Information of Natural Product (ID: NP1138)
  Natural Product Name
3-Methylbutyl Hexanoate
  Synonyms
Isopentyl hexanoate; ISOAMYL HEXANOATE; 2198-61-0; 3-Methylbutyl hexanoate; Isoamyl caproate; Hexanoic acid, 3-methylbutyl ester; Isopentyl caproate; Isopentyl-n-hexanoate; Hexanoic acid, isopentyl ester; Isopentyl alcohol, hexanoate; iso-Amyl n-hexanoate; Caproic acid isopentyl ester; n-Caproic acid isoamyl ester; Hexanoic Acid Isopentyl Ester; UNII-694171CHWH; 694171CHWH; Hexanoic Acid Isoamyl Ester; Isoamyl hexanoate (natural); FEMA No. 2075; EINECS 218-600-8; 3-methylbutyl caproate; BRN 1760611; AI3-00573; Fema2075; Caproic acid isoamyl ester; SCHEMBL873505; CHEMBL4647691; DTXSID7062245; CHEBI:87542; FEMA 2075; hexanoic acid 3-methyl butyl ester; CAA19861; ZINC2038799; LMFA07010760; MFCD00027280; AKOS015903311; MCULE-8207163347; LS-14023; CS-0328309; FT-0686712; H0109; I0899; D90799; 3-02-00-00727 (Beilstein Handbook Reference); Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate); Q27159714
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  Formula C11H22O2
  Weight 186.29
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
  InChI Key XVSZRAWFCDHCBP-UHFFFAOYSA-N
  Isomeric SMILES CCCCCC(=O)OCCC(C)C
  Canonical SMILES CCCCCC(=O)OCCC(C)C
  External Links PubChem ID 16617
CAS ID 2198-61-0
CHEMBL ID CHEMBL4647691
  NP Activity Charts   Click to show/hide

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Maclura pomifera
  Factor Name: Developmental Stage Variation [1]
              Species Info Factor Info
               Experiment Detail
Unripe fruits of M. pomifera were collected on the tree from a hedge in August 1999 located on state-owned land in Boone County, IA. Ripe fruits were collected from the ground at the same hedge in October 1999.
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               Factor Function
The most notable difference between the unripe and ripe fruits was the increase in hexyl hexanoate in the ripe fruit. Gamma-Cadinene and alpha-cubebene were the most abundant sesquiterpenoids.
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               Factor Part Location NP Content
 
Fruit: unripe (cut)
Fruits Boone county, USA
NP Content: 0.01 %
 
Fruit: ripe
Fruits Boone county, USA
NP Content: 0.7 %
      Species Name: Teucrium flavum
  Factor Name: Month Variation; Developmental Stage Variation [2]
              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: February; pre-flowering stage
Leaves Italy
NP Content: 1 %
 
Harvesting time: April; budding stage
Leaves Italy
NP Content: 0.4 %
 
Harvesting time: April; budding stage
Leaves Italy
NP Content: 0.5 %
 
Harvesting time: December; vegetative stage
Leaves Italy
NP Content: 0.6 %
 
Fruit oil
Fruits Italy
NP Content: 0.3 %
References
1 Identification of Components of Osage Orange Fruit (Maclura pomifera) and Their Repellency to German Cockroaches
2 Seasonal Variations of Teucrium flavum L. Essential Oil