NP-MRD: Showing NP-Card for beha (NP0239161)

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Record Information

Version

2.0

Created at

2022-09-06 22:41:22 UTC

Updated at

2022-09-06 22:41:22 UTC

NP-MRD ID

NP0239161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beha

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).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.4813    2.4570   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810    1.0748   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170    0.8974   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -0.4760   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -0.7843    0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6071   -0.8131    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6893   -1.8110    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    0.2229   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.0625    0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    0.7780    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.7627   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.5459    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.6259    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.2772   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.8972   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.6765   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    1.5537   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -0.3665    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5597    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -0.7235   -0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0142   -1.8670   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -3.1620   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -0.9519    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055    0.1328    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973    1.4642    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    2.5075    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7189    3.1125   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098    2.8472   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4203    2.3961   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6528    0.2870   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842    1.0315   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    1.6940   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3006    0.9616    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.2719   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.5123   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -1.7755   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.2037    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -1.0603    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -1.4924    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840   -2.7797    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -2.0232    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    0.2374   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    1.2607    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.2918    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.4114    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.8689    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.5026    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.1791   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.0307   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.1372   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.7958   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -1.4826    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    0.2661    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.1774   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -1.8766   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.6559   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -3.8525   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -3.6909   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -3.1021    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316   -1.0615   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -1.9097    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -0.0910    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    0.2435    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.7349    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    1.3914   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    2.8037    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    3.4125    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    2.0317    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 20  1  0
 20 21  1  0
 21 22  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  5  1  0
  5  6  1  0
  6  7  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
 20 54  1  6
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 19 52  1  0
 19 53  1  0
 15 50  1  0
 15 51  1  0
 14 48  1  0
 14 49  1  0
 13 46  1  0
 13 47  1  0
 12 44  1  0
 12 45  1  0
  8 42  1  0
  8 43  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  4 34  1  0
  4 35  1  0
  3 32  1  0
  3 33  1  0
  2 30  1  0
  2 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv0541 02241205482D          

 26 25  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

> <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

> <INCHI_KEY>
SAOKZLXYCUGLFA-UHFFFAOYSA-N

> <FORMULA>
C22H42O4

> <MOLECULAR_WEIGHT>
370.5665

> <EXACT_MASS>
370.308309832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4796878823292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-bis(2-ethylhexyl) hexanedioate

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
6.827598146666666

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732307413654484

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
106.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BEHA

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.147   9.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481   8.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.815  10.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.148  12.979   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.817   9.129   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.151  11.439   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.818  12.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.152  13.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
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

Chemical Formula

C₂₂H₄₂O₄

Average Mass

370.5665 Da

Monoisotopic Mass

370.30831 Da

IUPAC Name

1,6-bis(2-ethylhexyl) hexanedioate

Traditional Name

BEHA

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

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

InChI Key

SAOKZLXYCUGLFA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diester (CHEBI:34675 )
carboxylic ester (CHEBI:34675 )
Phthalates (C14240 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.18	ALOGPS
logP	6.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.57 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040270

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019988

KNApSAcK ID

Not Available

Chemspider ID

7358

KEGG Compound ID

C14240

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bis(2-ethylhexyl)_adipate

METLIN ID

Not Available

PubChem Compound

7641

PDB ID

Not Available

ChEBI ID

34675

Good Scents ID

Not Available

References

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]

Showing NP-Card for beha (NP0239161)

MOL for NP0239161 (beha)

3D MOL for NP0239161 (beha)

3D SDF for NP0239161 (beha)

3D-SDF for NP0239161 (beha)

PDB for NP0239161 (beha)

3D PDB for NP0239161 (beha)

SMILES for NP0239161 (beha)

INCHI for NP0239161 (beha)

Structure for NP0239161 (beha)

3D Structure for NP0239161 (beha)