Details of Natural Product (NP)

General Information of Natural Product (ID: NP0722)
  Natural Product Name
Isopentyl Benzoate
  Synonyms
Isoamyl benzoate; Isopentyl benzoate; 3-Methylbutyl benzoate; 94-46-2; Isopentyl alcohol, benzoate; Benzoic acid isoamyl ester; 1-Butanol, 3-methyl-, benzoate; 1-(3-Methyl)butyl benzoate; Isoamylbenzoate; 3-Methyl-1-butyl benzoate; BENZOIC ACID, ISOPENTYL ESTER; Benzoic acid, 1-(3-methyl)butyl ester; Isoamyl-benzoate; Benzoic acid, 3-methylbutyl ester; NSC 9284; 1-Butanol, 3-methyl-, 1-benzoate; UNII-0AY72CK43K; 2-Dimethylaminoethylbenzoate (DMB); Isopentyl alcohol, benzoate (6CI,8CI); 0AY72CK43K; benzoic acid 3-methylbutyl ester; Isoamyl benzoate (natural); FEMA No. 2058; EINECS 202-334-4; BRN 1946447; AI3-01966; Isoamyl=benzoate; so-Amyl benzoate; iso-amyl benzoate; 1-Butanol, benzoate; DSSTox_CID_27185; DSSTox_RID_82181; DSSTox_GSID_47185; SCHEMBL132524; WLN: 1Y1&2OVR; CHEMBL2260711; DTXSID8047185; FEMA 2058; NSC9284; CHEBI:179910; ZINC394936; 1-Butanol, 3-methyl-,1-benzoate; Benzoic acid-(3-methylbutyl) ester; NSC-9284; Tox21_302461; 6152AC; BBL011533; MFCD00026515; STL146651; AKOS005720808; Isoamyl benzoate, >=98%, FCC, FG; MCULE-5093143033; CAS-94-46-2; NCGC00256869-01; AC-18094; AS-57016; B0071; CS-0154227; FT-0627319; BENZOIC ACID 1-(3-METHYL)BUTYL ESTER; E75850; A844963; Q27236554; 54846-63-8
Click to Show/Hide
  Formula C12H16O2
  Weight 192.25
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
  InChI Key MLLAPOCBLWUFAP-UHFFFAOYSA-N
  Isomeric SMILES CC(C)CCOC(=O)C1=CC=CC=C1
  Canonical SMILES CC(C)CCOC(=O)C1=CC=CC=C1
  External Links PubChem ID 7193
CAS ID 94-46-2
NPASS ID NPC146351
CHEMBL ID CHEMBL2260711
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Solidago virgaurea
  Factor Name: Altitude Variation [1]
              Species Info Factor Info
               Experiment Detail
Aerial parts of Solidago virgaurea plants were randomly collected from the wild at two different altitudes, as described below, during the 2000 vegetation period. All the collections of the plant samples were carried out during massive bud formation and the beginning of flowering stage. Sample # 1, LTS00-46; 10 kg of the sample was collected on July 31, 2000 at LAT: 51° 07′ LON: 81° 10′ HEI 290 m from Altai land, Lokteev district, near the village of NovoMikhaylovskoe, on the left bank of the Aley River, outskirts of pine forest, fire area, sandy soils. Sample # 2, LTS00-57; 5.6 kg of the sample was collected on August 3, 2000 at LAT 51° 14′ LON 82° 28′ HEI 650 m from Altai land, Kur'in district, around the Kolyvanm quarries, with diverse turf grasses, along the river bank of Aley.
Click to Show/Hide
               Factor Function
The main components from 290 m were alpha-pinene (36.5%), myrcene (14.8%), beta-caryophyllene (10.5%), germacrene D (8.2%), beta-pinene (7.1%) and limonene+beta-phellandrene (6.4%). The oil from the sample collected at 650 m had benzyl benzoate (57.0%), beta-caryophyllene (6.3%), germacrene D (6.0%), alpha-pinene (4.4%) and alpha-humulene (4.0%) as major components, suggesting polymorphism or the existence of different chemoytpes.
Click to Show/Hide
               Factor Part Location NP Content
 
Locality: Lokteev district, Russia; Altitude 290 m
 Flowers Russia
NP Content: 0.1 %
 
Locality: Kur'in district, Russia; Altitude 650 m
 Flowers Russia
NP Content: 0.3 %
References
1 Volatile Oil-Bearing Flora of Siberia VIII: Essential Oil Composition and Antimicrobial Activity of Wild Solidago virgaurea L. from the Russian Altai