Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:41:22 UTC |
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Updated at | 2022-09-06 22:41:22 UTC |
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NP-MRD ID | NP0239161 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | beha |
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Description | Diethylhexyl adipate, also known as DEHA or dioctyl adipate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethylhexyl adipate or Diethylhexyl adipate is a plasticizer. Diethylhexyl adipate is an extremely weak basic (essentially neutral) compound (based on its pKa). Diethylhexyl adipate is a potentially toxic compound. Diethylhexyl adipate is a plasticizer. beha is found in Panax ginseng. beha was first documented in 1984 (PMID: 6697017). Diethylhexyl adipate (DEHA) is an indirect food additive arising from contact with polymers and adhesives (PMID: 16303285) (PMID: 23246700) (PMID: 23356645) (PMID: 24016063). |
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Structure | CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
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Synonyms | Value | Source |
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Adipic acid bis(2-ethylhexyl) ester | ChEBI | BEHA | ChEBI | Bis(2-ethylhexyl) hexanedioate | ChEBI | DEHA | ChEBI | Di(2-ethylhexyl) adipate | ChEBI | Dioctyl adipate | ChEBI | Adipate bis(2-ethylhexyl) ester | Generator | Bis(2-ethylhexyl) hexanedioic acid | Generator | Di(2-ethylhexyl) adipic acid | Generator | Dioctyl adipic acid | Generator | Diethylhexyl adipic acid | Generator | Adimoll do | HMDB | Adipic acid bis (2-ethylhexyl) ester | HMDB | Adipic acid di(2-ethylhexyl) ester | HMDB | Adipic acid di[2-ethylhexyl]ester | HMDB | Adipic acid, bis(2-ethylhexyl) ester | HMDB | Adipol 2EH | HMDB | Ado (lubricating oil) | HMDB | Arlamol doa | HMDB | Bis(2-ethylhexyl) adipate | HMDB | Bis(2-ethylhexyl) hexanedio ate | HMDB | Bis(2-ethylhexyl)hexanedioate | HMDB | Bis-(2-ethylhexyl)ester kyseliny adipove | HMDB | Bisoflex doa | HMDB | Crodamol doa | HMDB | Di(2-ethylhexyl)adipate | HMDB | Di-(2-ethylhexyl) adipate | HMDB | Di-2-ethylhexyl adipate | HMDB | DOA | HMDB | Doa plasticizer | HMDB | Effemoll doa | HMDB | Effomoll da | HMDB | Effomoll doa | HMDB | Ergoplast addo | HMDB | Flexol a 26 | HMDB | Flexol a26 | HMDB | Flexol plasticizer 10-a | HMDB | Flexol plasticizer a-26 | HMDB | Good-rite GP-223 | HMDB | Hatcol 2908 | HMDB | Hexadioic acid, dioctyl ester | HMDB | Hexanedioc acid, dioctyl ester | HMDB | Hexanedioic acid bis(2-ethylhexyl) ester | HMDB | Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester | HMDB | Hexanedioic acid, bis(2-ethylhexyl) ester | HMDB | Hexanedioic acid, dioctyl ester | HMDB | I-2-ethylhexyl adipate | HMDB | Jayflex doa | HMDB | Jayflex doa 2 | HMDB | Keme ster 5652 | HMDB | Kemester 5652 | HMDB | Kodaflex doa | HMDB | Lankroflex doa | HMDB | Merrol doa | HMDB | Mollan S | HMDB | Monoplex doa | HMDB | Monsanto doa | HMDB | Morflex 310 | HMDB | Octyl adipate | HMDB | Plasthall doa | HMDB | Plastomoll doa | HMDB | Polycizer 332 | HMDB | Polycizer doa | HMDB | Reomol doa | HMDB | Rucoflex plasticizer doa | HMDB | Sansocizer doa | HMDB | Sicol 250 | HMDB | Staflex doa | HMDB | Truflex doa | HMDB | Uniflex doa | HMDB | Vestinol oa | HMDB | Vistone a 10 | HMDB | Wickenol 158 | HMDB | WITAMOL 320 | HMDB | Witcizer 412 | HMDB | Adipic acid, dioctyl ester | HMDB | Diethylhexyladipate | HMDB | DEHA compound | HMDB | Di-2-ethyl-hexyl adipate | HMDB | Diethylhexyl adipate | ChEBI | Bis(2-ethylhexyl) adipic acid | Generator |
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Chemical Formula | C22H42O4 |
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Average Mass | 370.5665 Da |
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Monoisotopic Mass | 370.30831 Da |
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IUPAC Name | 1,6-bis(2-ethylhexyl) hexanedioate |
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Traditional Name | BEHA |
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CAS Registry Number | Not Available |
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SMILES | CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC |
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InChI Identifier | InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
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InChI Key | SAOKZLXYCUGLFA-UHFFFAOYSA-N |
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Experimental Spectra |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0040270 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB019988 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7358 |
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KEGG Compound ID | C14240 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Bis(2-ethylhexyl)_adipate |
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METLIN ID | Not Available |
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PubChem Compound | 7641 |
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PDB ID | Not Available |
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ChEBI ID | 34675 |
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Good Scents ID | Not Available |
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References |
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General References | - Kang JS, Morimura K, Toda C, Wanibuchi H, Wei M, Kojima N, Fukushima S: Testicular toxicity of DEHP, but not DEHA, is elevated under conditions of thioacetamide-induced liver damage. Reprod Toxicol. 2006 Apr;21(3):253-9. doi: 10.1016/j.reprotox.2005.09.013. Epub 2005 Nov 21. [PubMed:16303285 ]
- Fromme H, Gruber L, Schuster R, Schlummer M, Kiranoglu M, Bolte G, Volkel W: Phthalate and di-(2-ethylhexyl) adipate (DEHA) intake by German infants based on the results of a duplicate diet study and biomonitoring data (INES 2). Food Chem Toxicol. 2013 Mar;53:272-80. doi: 10.1016/j.fct.2012.12.004. Epub 2012 Dec 13. [PubMed:23246700 ]
- Zhou SN, Moody RP, Aikawa B, Yip A, Wang B, Zhu J: In vitro dermal absorption of di(2-ethylhexyl) adipate (DEHA) in a roll-on deodorant using human skin. J Toxicol Environ Health A. 2013;76(3):157-66. doi: 10.1080/15287394.2012.738598. [PubMed:23356645 ]
- Silva MJ, Samandar E, Ye X, Calafat AM: In vitro metabolites of di-2-ethylhexyl adipate (DEHA) as biomarkers of exposure in human biomonitoring applications. Chem Res Toxicol. 2013 Oct 21;26(10):1498-502. doi: 10.1021/tx400215z. Epub 2013 Sep 24. [PubMed:24016063 ]
- Bell FP: Di(2-ethylhexyl)adipate (DEHA): effect on plasma lipids and hepatic cholesterolgenesis in the rat. Bull Environ Contam Toxicol. 1984 Jan;32(1):20-6. doi: 10.1007/BF01607460. [PubMed:6697017 ]
- LOTUS database [Link]
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