Details of Natural Product (NP)

General Information of Natural Product (ID: NP0618)
  Natural Product Name
2-Methylbutyl Isovalerate
  Synonyms
2-Methylbutyl isovalerate; 2-Methylbutyl 3-methylbutanoate; 2445-77-4; Butanoic acid, 3-methyl-, 2-methylbutyl ester; 2-Methylbutyl isopentanoate; Isovaleric acid, 2-methylbutyl ester; 2-methylbutylisovalerate; 2-Methylbutyl isovalerianate; FEMA 3506; 3-Methylbutanoic acid, 2-methylbutyl ester; FEMA No. 3506; EINECS 219-496-7; AI3-33764; Fema3506; 2,4-dihydroxycinnamicacid; 2-methyl butyl isovalerate; DSSTox_CID_21440; DSSTox_RID_79735; DSSTox_GSID_41440; SCHEMBL574287; 2-Methylbutyl 3-methylbutyrate; 2-methylbutyl-3-methyl butyrate; CHEMBL3182254; DTXSID4041440; 2-methylbutyl 3-methyl butanoate; 2-Methyl butyl-3-methyl butyrate; CHEBI:179538; 2-Methylbutyl 3-methylbutanoate #; CAA44577; Isovaleric acid 2-methylbutyl ester; Tox21_301592; LMFA07010725; NCGC00255532-01; CAS-2445-77-4; DB-003298; FT-0628834; 2-Methylbutyl isovalerate, >=98%, FCC, FG; 445M774; 2-Methylbutyl isovalerate, natural, >=98%, FCC, FG; Q27268230; 2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate); 2245-77-4
Click to Show/Hide
  Formula C10H20O2
  Weight 172.26
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
  InChI Key CYGPPWVXOWCHJB-UHFFFAOYSA-N
  Isomeric SMILES CCC(C)COC(=O)CC(C)C
  Canonical SMILES CCC(C)COC(=O)CC(C)C
  External Links PubChem ID 62445
CAS ID 2445-77-4
NPASS ID NPC41007
CHEMBL ID CHEMBL3182254
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Tanacetum cadmeum ssp. orientale
  Factor Name: Locality Variation [1]
              Species Info Factor Info
               Experiment Detail
Plant materials were collected during the flowering period in July 2002 from the Dumluca Mountain in the vicinity of Divrigi village of Sivas city at 1900 m altitude and Saksagan Gorge in Saimbeyli village of Adana city at 1900 m altitude.
Click to Show/Hide
               Factor Function
The flower, stem and root oils of T. cadmeum ssp. orientale collected from the Adana location were characterized with alpha-thujone (25%, 5.2%), cis-linalool oxide (6.8%, 12.8%), trans-chrysanthenyl acetate (5.8%, 8.5%) for flower and stem oils, and beta-eudesmol (10.3%, 6.2%, 13.8%); in addition, stem oil contained 1,8-cineole (6.6%) and root oil contained hexadecanoic acid (6.0%), spathulenol (5.8%) and beta-muurolol (5.3%). The flower and stem oils of T. cadmeum ssp. orientale collected from the Sivas location were characterized with camphor (25.9%, 14.8%), borneol (15.4%, 25.8%) and alpha-thujone (7.8%, 5.5%); in addition, stem oil contained 1,8-cineole (7.4%) and root oil contained nonacosane (16.2%), spathulenol (6.8%) and hexadecanoic acid (5.8%).
Click to Show/Hide
               Factor Part Location NP Content
 
Flower: (Locality: Adana, Turkey)
 Flowers Adana, Turkey
NP Content: 0.1 %
 
Flower: (Locality: Sivas, Turkey)
 Flowers Sivas, Turkey
NP Content: 0.1 %
 
Stem: (Locality: Sivas, Turkey)
 Stems Sivas, Turkey
NP Content: <0.1 %
      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.
Click to Show/Hide
               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.
Click to Show/Hide
               Factor Part Location NP Content
 
Harvesting time: April; budding stage
 Leaves Italy
NP Content: 0.2 %
References
1 The Variation in the Essential Oil Composition of Tanacetum cadmeum (Boiss.) Heywood ssp. orientale Grierson from Turkey
2 Seasonal Variations of Teucrium flavum L. Essential Oil