Details of Natural Product (NP)

General Information of Natural Product (ID: NP0617)
  Natural Product Name
1,2,4-Trimethylbenzene
  Synonyms
1,2,4-TRIMETHYLBENZENE; Pseudocumene; 95-63-6; Pseudocumol; Psi-cumene; as-Trimethylbenzene; Benzene, 1,2,4-trimethyl-; 1,3,4-Trimethylbenzene; Uns-trimethylbenzene; 1,2,5-Trimethylbenzene; Asymmetrical trimethylbenzene; .psi.-Cumene; pseudo-cumene; 1,2,4-trimethyl-benzene; Benzene, 1,2,5-trimethyl-; 1,2,4-Trimethyl benzene; NSC 65600; UNII-34X0W8052F; CHEBI:34039; 34X0W8052F; DSSTox_CID_1402; DSSTox_RID_76140; DSSTox_GSID_21402; CAS-95-63-6; 1,2,4-Trimethylbenzene, analytical standard; HSDB 5293; EINECS 202-436-9; pseudo cumene; AI3-03976; CCRIS 8146; 1,4-Trimethylbenzene; laquo Psiraquo -Cumene; 1,2,4 trimethylbenzene; Benzene,2,4-trimethyl-; 1,2,5-trimethyl-benzene; 1,2, 4-Trimethylbenzene; EC 202-436-9; Trimethyl benzene (Related); BIDD:ER0682; ScintiVerse? II Cocktail; ScintiVerse? LC Cocktail; 1.2.4-TRIMETHYLBENZENE; CHEMBL1797280; DTXSID6021402; WLN: 1R B1 D1; 1,2,4-Trimethylbenzene, 98%; LABOTEST-BB LTBB001896; NSC65600; ZINC1692473; Tox21_200518; Tox21_300049; MFCD00008527; NSC-65600; STL268868; AKOS000120059; 1,2,4-Trimethylbenzene (pseudocumene); AS00262; MCULE-5935311187; NCGC00247891-01; NCGC00247891-02; NCGC00254118-01; NCGC00258072-01; PS-11947; 1,2,4-Trimethylbenzene (ACD/Name 4.0); FT-0606255; S0662; T0469; X8415; A937622; Q376994; 1,2,4-Trimethylbenzene 100 microg/mL in Methanol; F0001-2275; Z1262252998; UNII-A3F3279Q14 component GWHJZXXIDMPWGX-UHFFFAOYSA-N; 1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R); 95-36-3; XBZ
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  Formula C9H12
  Weight 120.19
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
  InChI Key GWHJZXXIDMPWGX-UHFFFAOYSA-N
  Isomeric SMILES CC1=CC(=C(C=C1)C)C
  Canonical SMILES CC1=CC(=C(C=C1)C)C
  External Links PubChem ID 7247
CAS ID 95-63-6
NPASS ID NPC6107
CHEMBL ID CHEMBL1797280
  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.
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               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%).
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               Factor Part Location NP Content
 
Flower: (Locality: Adana, Turkey)
 Flowers Adana, Turkey
NP Content: 0.2 %
 
Stem: (Locality: Adana, Turkey)
 Stems Adana, Turkey
NP Content: 0.1 %
 
Flower: (Locality: Sivas, Turkey)
 Flowers Sivas, Turkey
NP Content: 0.2 %
 
Stem: (Locality: Sivas, Turkey)
 Stems Sivas, Turkey
NP Content: 0.1 %
References
1 The Variation in the Essential Oil Composition of Tanacetum cadmeum (Boiss.) Heywood ssp. orientale Grierson from Turkey