Dibenzyl ether
PubChem CID: 7657
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| Compound Synonyms | Benzyl ether, DIBENZYL ETHER, 103-50-4, Dibenzylether, Benzyl oxide, (Oxybis(methylene))dibenzene, Plastikator BA, BA (plasticizer), phenylmethoxymethylbenzene, Plasticator BA, Ether, dibenzyl, Dibenzylether [Czech], Benzyl oxide [Czech], FEMA No. 2371, FEMA Number 2371, [(Benzyloxy)methyl]benzene, 1,1-Oxybismethylene, bis benzene, Benzene, 1,1'-[oxybis(methylene)]bis-, 1,1-(Oxybis(methylene))bisbenzene, CCRIS 6085, HSDB 6030, Benzene, 1,1'-(oxybis(methylene))bis-, Benzene, 1,1'-oxybis(methylene-, 1,1-Oxybis methylene, bis benzene, NSC 5931, 1,1'-[oxybis(methylene)]dibenzene, EINECS 203-118-2, 1,1'-(Oxybis(methylene))bisbenzene, 2O6CNO27RJ, BRN 1911156, DTXSID5025819, ETHER,DIBENZYL, CHEBI:87411, AI3-02269, NSC-5931, BENZYL ETHER [MI], DIBENZYL ETHER [FCC], DIBENZYL ETHER [FHFI], DIBENZYL ETHER [HSDB], DTXCID005819, EC 203-118-2, 4-06-00-02240 (Beilstein Handbook Reference), benzylether, TRIBENOSIDE IMPURITY D [EP IMPURITY], ((Benzyloxy)methyl)benzene, BENZYL OXIDE (CZECH), DIBENZYLETHER (CZECH), 1,1'-(oxybis(methylene))dibenzene, BA (VAN), TRIBENOSIDE IMPURITY D (EP IMPURITY), Tribenoside impurity D, 1,1'-(OXYBIS(METHYLENE)) BIS BENZENE, 1,1'-[OXYBIS(METHYLENE)] BIS BENZENE, UNII-2O6CNO27RJ, benzyl ethers, benzylic ether, benzylic ethers, dibenzyl ester, mono-benzyl ether, Benzyl ether, 8CI, MFCD00004780, Benzyl ether, 98%, Bn2O, oxybis(methylene)dibenzene, phenylmethoxy-methyl-benzene, WLN: R1O1R, SCHEMBL27380, MLS001050086, [(Benzyloxy)methyl]benzene #, BIDD:ER0268, CHEMBL152299, 1,1Oxybismethylene, bis benzene, CHEBI:59859, FEMA 2371, NSC5931, Dibenzyl ether, analytical standard, 1,1'(Oxybis(methylene))bisbenzene, Tox21_200903, Benzene,1'-[oxybis(methylene)]bis-, Benzyl ether, >=98%, FCC, FG, 1-benzyloxymethylbenzene(benzyl ether), AKOS015914994, Benzene, 1,1'(oxybis(methylene))bis, CS-W010535, Benzene, 1,1'-oxybis(methylene-(9CI), NCGC00091363-01, NCGC00091363-02, NCGC00258457-01, BS-14196, CAS-103-50-4, SMR001216521, Dibenzyl ether, purum, >=98.0% (GC), 1,1'-[Oxybis(methylene)]bisbenzene, 9CI, B0418, NS00004227, A800755, Q11309584, Tribenoside impurity D, European Pharmacopoeia (EP) Reference Standard, 203-118-2, 220-899-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Deep Smiles | OCcccccc6)))))))Ccccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient. Dibenzyl ether is found in dill. |
| Scaffold Graph Node Level | C1CCC(COCC2CCCCC2)CC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P04150, P51449 |
| Iupac Name | phenylmethoxymethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210 |
| Xlogp | 3.3 |
| Superclass | Benzenoids |
| Subclass | Benzylethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O |
| Scaffold Graph Node Bond Level | c1ccc(COCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHDVGSVTJDSBDK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.745 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 3.451 |
| Synonyms | 1,1'-[Oxybis(methylene)]bisbenzene, 9CI, Benzyl ether, 8CI, Benzyl oxide, Dibenzylether, FEMA 2371, Phenylmethoxy-methyl-benzene, [(Benzyloxy)methyl]benzene, 1-Benzyloxymethylbenzene(benzyl ether), 1,1'-[Oxybis(methylene)]bisbenzene, 9ci, Benzyl ether, 8ci, benzylether |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Dibenzyl ether |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.482543 |
| Inchi | InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)COCC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylethers |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all